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CHEMBRIDGE-ZINC05016409

 MMsINC code: MMs00827247
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)CC1N1CCN(CC1)C
InChI:   InChI=1/C9H15N3O2/c1-11-2-4-12(5-3-11)7-6-8(13)10-9(7)14/h7H,2-6H2,1H3,(H,10,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.1258  SlogP: -1.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952801  Sterimol/B1: 2.64806  Sterimol/B2: 3.49534  Sterimol/B3: 3.53408
  Sterimol/B4: 4.24926  Sterimol/L: 12.1967 
 
 Surface and Volume Properties
  Accessible surface: 385.847  Positive charged surface: 308.451  Negative charged surface: 77.3957  Volume: 187.125
  Hydrophobic surface: 256.025  Hydrophilic surface: 129.822
 
 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


MMs00827248
CHEMBRIDGE-ZINC05016409