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NCID-ZINC01576577

 MMsINC code: MMs02235133
Type: Neutral
Formula: C7H17N3O
SMILES:   O=C(NCCN(C)C)C(N)C
InChI:   InChI=1/C7H17N3O/c1-6(8)7(11)9-4-5-10(2)3/h6H,4-5,8H2,1-3H3,(H,9,11)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.233 g/mol  logS: 0.32043  SlogP: -0.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486909  Sterimol/B1: 2.19214  Sterimol/B2: 2.77855  Sterimol/B3: 3.14723
  Sterimol/B4: 4.71131  Sterimol/L: 12.8895 
 
 Surface and Volume Properties
  Accessible surface: 391.918  Positive charged surface: 327.987  Negative charged surface: 63.9307  Volume: 173.625
  Hydrophobic surface: 266.012  Hydrophilic surface: 125.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02235134
NCID-ZINC01576577