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NCID-ZINC05085227

 MMsINC code: MMs02438669
Type: Neutral
Formula: C12H15N5O3
SMILES:   O1C(C(O)C(O)C1n1c2ncnc(N)c2nc1)C1CC1
InChI:   InChI=1/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)12-8(19)7(18)9(20-12)5-1-2-5/h3-5,7-9,12,18-19H,1-2H2,(H2,13,14,15)/t7-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -1.79393  SlogP: -0.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951406  Sterimol/B1: 2.097  Sterimol/B2: 2.59993  Sterimol/B3: 5.17283
  Sterimol/B4: 5.47962  Sterimol/L: 15.1281 
 
 Surface and Volume Properties
  Accessible surface: 484.15  Positive charged surface: 371.875  Negative charged surface: 112.275  Volume: 245.5
  Hydrophobic surface: 218.119  Hydrophilic surface: 266.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02438670
NCID-ZINC05085227