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NCID-ZINC01565011

 MMsINC code: MMs02226625
Type: Neutral
Formula: C7H15N5O3
SMILES:   OC(=O)C(N)CCCNC(=O)NC(N)=N
InChI:   InChI=1/C7H15N5O3/c8-4(5(13)14)2-1-3-11-7(15)12-6(9)10/h4H,1-3,8H2,(H,13,14)(H5,9,10,11,12,15)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-32.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.229 g/mol  logS: -0.23035  SlogP: -1.62883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389687  Sterimol/B1: 2.93221  Sterimol/B2: 3.13599  Sterimol/B3: 3.20959
  Sterimol/B4: 3.35741  Sterimol/L: 15.1785 
 
 Surface and Volume Properties
  Accessible surface: 445.915  Positive charged surface: 323.215  Negative charged surface: 122.699  Volume: 196.75
  Hydrophobic surface: 108.682  Hydrophilic surface: 337.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02226626
NCID-ZINC01565011