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PUBCHEM-ZINC05139988

 MMsINC code: MMs03211829
Type: Neutral
Formula: C12H17N5O3
SMILES:   O(C(CC)C)C(=O)C(O)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N5O3/c1-3-7(2)20-12(19)8(18)4-17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,3-4H2,1-2H3,(H2,13,14,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.3 g/mol  logS: -2.45991  SlogP: 0.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596422  Sterimol/B1: 2.34161  Sterimol/B2: 2.40734  Sterimol/B3: 4.78004
  Sterimol/B4: 5.91728  Sterimol/L: 15.8998 
 
 Surface and Volume Properties
  Accessible surface: 516.345  Positive charged surface: 385.949  Negative charged surface: 130.396  Volume: 257.5
  Hydrophobic surface: 262.6  Hydrophilic surface: 253.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.