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ACROSORGANICS-ZINC00066106

 MMsINC code: MMs00003678
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C(NCCc1nc[nH]c1)C
InChI:   InChI=1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -0.35698  SlogP: 0.08827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442454  Sterimol/B1: 2.58486  Sterimol/B2: 3.10646  Sterimol/B3: 3.38671
  Sterimol/B4: 3.38762  Sterimol/L: 12.6877 
 
 Surface and Volume Properties
  Accessible surface: 362.6  Positive charged surface: 270.886  Negative charged surface: 91.7138  Volume: 152.875
  Hydrophobic surface: 242.241  Hydrophilic surface: 120.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00003679
ACROSORGANICS-ZINC00066106