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NCID-ZINC04982951

 MMsINC code: MMs02423487
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(N(C)C)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21-22H,5H2,1-4H3/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.26964  SlogP: -0.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635992  Sterimol/B1: 3.20621  Sterimol/B2: 4.24624  Sterimol/B3: 4.31654
  Sterimol/B4: 5.75646  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 537.905  Positive charged surface: 476.453  Negative charged surface: 61.4512  Volume: 297
  Hydrophobic surface: 381.555  Hydrophilic surface: 156.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02423488
NCID-ZINC04982951