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NCID-ZINC05544147

 MMsINC code: MMs02473236
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(CO)C(N)C(O)C1n1c2NC=NC(=O)c2nc1
InChI:   InChI=1/C10H13N5O4/c11-5-4(1-16)19-10(7(5)17)15-3-14-6-8(15)12-2-13-9(6)18/h2-5,7,10,16-17H,1,11H2,(H,12,13,18)/t4-,5+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.50863  SlogP: -1.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710712  Sterimol/B1: 2.96337  Sterimol/B2: 3.61925  Sterimol/B3: 3.62163
  Sterimol/B4: 4.98657  Sterimol/L: 12.6678 
 
 Surface and Volume Properties
  Accessible surface: 432.966  Positive charged surface: 298.324  Negative charged surface: 134.642  Volume: 220.5
  Hydrophobic surface: 148.997  Hydrophilic surface: 283.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.