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NCID-ZINC01699582

 MMsINC code: MMs02329587
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1CC(O)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(16)1-20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.66566  SlogP: -2.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805905  Sterimol/B1: 2.19199  Sterimol/B2: 3.31604  Sterimol/B3: 3.53793
  Sterimol/B4: 6.65215  Sterimol/L: 13.4916 
 
 Surface and Volume Properties
  Accessible surface: 458.802  Positive charged surface: 342.977  Negative charged surface: 115.825  Volume: 230.625
  Hydrophobic surface: 155.206  Hydrophilic surface: 303.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.