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NCID-ZINC01601276

 MMsINC code: MMs02254255
Type: Neutral
Formula: C7H15N3O
SMILES:   O=C(NC)N1CCN(CC1)C
InChI:   InChI=1/C7H15N3O/c1-8-7(11)10-5-3-9(2)4-6-10/h3-6H2,1-2H3,(H,8,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: 0.45493  SlogP: -0.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931872  Sterimol/B1: 2.48369  Sterimol/B2: 3.39558  Sterimol/B3: 3.87732
  Sterimol/B4: 4.15024  Sterimol/L: 11.7132 
 
 Surface and Volume Properties
  Accessible surface: 363.035  Positive charged surface: 334.283  Negative charged surface: 28.7517  Volume: 162.5
  Hydrophobic surface: 311.386  Hydrophilic surface: 51.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02254256
NCID-ZINC01601276