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ENAMINE-ZINC04218576

 MMsINC code: MMs01535554
Type: Neutral
Formula: C10H17N5O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1N1CCNCC1
InChI:   InChI=1/C10H17N5O2/c1-13-8(11)7(9(16)14(2)10(13)17)15-5-3-12-4-6-15/h12H,3-6,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -0.12641  SlogP: -1.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122399  Sterimol/B1: 2.46033  Sterimol/B2: 3.29526  Sterimol/B3: 3.62267
  Sterimol/B4: 6.96393  Sterimol/L: 11.7663 
 
 Surface and Volume Properties
  Accessible surface: 427.569  Positive charged surface: 373.073  Negative charged surface: 54.4965  Volume: 221.375
  Hydrophobic surface: 289.197  Hydrophilic surface: 138.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535555
ENAMINE-ZINC04218576