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PUBCHEM-ZINC05827996

 MMsINC code: MMs03403577
Type: Neutral
Formula: C9H16N4O2
SMILES:   OC(=O)C(NCC#C)CCCN=C(N)N
InChI:   InChI=1/C9H16N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h1,7,12H,3-6H2,(H,14,15)(H4,10,11,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.41481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.99605  SlogP: -1.28399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620157  Sterimol/B1: 2.34671  Sterimol/B2: 3.15399  Sterimol/B3: 3.40507
  Sterimol/B4: 8.42714  Sterimol/L: 13.3255 
 
 Surface and Volume Properties
  Accessible surface: 472.347  Positive charged surface: 310.764  Negative charged surface: 161.582  Volume: 210.5
  Hydrophobic surface: 203.857  Hydrophilic surface: 268.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03403578
PUBCHEM-ZINC05827996