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NCID-ZINC01605645

 MMsINC code: MMs02257832
Type: Neutral
Formula: C7H15N3O2
SMILES:   O=C(NCC(=O)N)C(N)C(C)C
InChI:   InChI=1/C7H15N3O2/c1-4(2)6(9)7(12)10-3-5(8)11/h4,6H,3,9H2,1-2H3,(H2,8,11)(H,10,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=38.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.46378  SlogP: -1.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719571  Sterimol/B1: 2.86459  Sterimol/B2: 3.03465  Sterimol/B3: 3.20946
  Sterimol/B4: 4.68235  Sterimol/L: 12.1194 
 
 Surface and Volume Properties
  Accessible surface: 380.247  Positive charged surface: 272.883  Negative charged surface: 107.363  Volume: 171.75
  Hydrophobic surface: 144.138  Hydrophilic surface: 236.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02257833
NCID-ZINC01605645