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NCID-ZINC01752374

 MMsINC code: MMs02362651
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(=O)NC(=O)C1(CCN)CC
InChI:   InChI=1/C8H13N3O3/c1-2-8(3-4-9)5(12)10-7(14)11-6(8)13/h2-4,9H2,1H3,(H2,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.89439  SlogP: -0.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30269  Sterimol/B1: 2.6439  Sterimol/B2: 4.08639  Sterimol/B3: 4.13698
  Sterimol/B4: 6.24975  Sterimol/L: 10.4011 
 
 Surface and Volume Properties
  Accessible surface: 368.705  Positive charged surface: 232.048  Negative charged surface: 136.657  Volume: 174.875
  Hydrophobic surface: 125.494  Hydrophilic surface: 243.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02362652
NCID-ZINC01752374