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PUBCHEM-ZINC02015908

 MMsINC code: MMs02852136
Type: Neutral
Formula: C10H14N4O3
SMILES:   O=C1N(CC(O)C)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C10H14N4O3/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17/h5-6,15H,4H2,1-3H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.50956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -0.813  SlogP: 0.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755455  Sterimol/B1: 3.05562  Sterimol/B2: 3.15658  Sterimol/B3: 3.53544
  Sterimol/B4: 6.28418  Sterimol/L: 12.5113 
 
 Surface and Volume Properties
  Accessible surface: 437.763  Positive charged surface: 352.536  Negative charged surface: 85.2268  Volume: 214
  Hydrophobic surface: 295.91  Hydrophilic surface: 141.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.