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PUBCHEM-ZINC05133265

 MMsINC code: MMs03208179
Type: Neutral
Formula: C8H15N5O2
SMILES:   O=C1NCC(=O)NC1CCCN=C(N)N
InChI:   InChI=1/C8H15N5O2/c9-8(10)11-3-1-2-5-7(15)12-4-6(14)13-5/h5H,1-4H2,(H,12,15)(H,13,14)(H4,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.241 g/mol  logS: -0.8086  SlogP: -2.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100076  Sterimol/B1: 2.6735  Sterimol/B2: 3.10604  Sterimol/B3: 3.58412
  Sterimol/B4: 5.27995  Sterimol/L: 13.028 
 
 Surface and Volume Properties
  Accessible surface: 429.262  Positive charged surface: 317.793  Negative charged surface: 111.469  Volume: 193.5
  Hydrophobic surface: 137.959  Hydrophilic surface: 291.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03208180
PUBCHEM-ZINC05133265