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NCID-ZINC05849551

 MMsINC code: MMs02507494
Type: Ionized
Formula: C18H18N5O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nc(nc1-c1nccnc1)-c1ccccc1
InChI:   InChI=1/C18H18N5O5/c24-9-12-13(25)14(26)15(27)18(28-12)23-17(11-8-19-6-7-20-11)21-16(22-23)10-4-2-1-3-5-10/h1-8,12-15,18,24-26H,9H2/q-1/t12-,13+,14+,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -2.1348  SlogP: -0.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18065  Sterimol/B1: 4.47707  Sterimol/B2: 4.77717  Sterimol/B3: 5.68693
  Sterimol/B4: 7.85226  Sterimol/L: 13.5099 
 
 Surface and Volume Properties
  Accessible surface: 607.861  Positive charged surface: 400.412  Negative charged surface: 207.449  Volume: 337.125
  Hydrophobic surface: 422.277  Hydrophilic surface: 185.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02507493
NCID-ZINC05849551