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NCID-ZINC04772448

 MMsINC code: MMs02403133
Type: Neutral
Formula: C4H9N5O
SMILES:   O=C1NC(NC(N)C1=N)N
InChI:   InChI=1/C4H9N5O/c5-1-2(6)8-4(7)9-3(1)10/h2,4-5,8H,6-7H2,(H,9,10)/b5-1-/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-46.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.15 g/mol  logS: 1.08906  SlogP: -2.74733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112589  Sterimol/B1: 2.75629  Sterimol/B2: 2.78561  Sterimol/B3: 3.47845
  Sterimol/B4: 4.79449  Sterimol/L: 9.10909 
 
 Surface and Volume Properties
  Accessible surface: 305.239  Positive charged surface: 214.426  Negative charged surface: 90.8134  Volume: 125.125
  Hydrophobic surface: 35.305  Hydrophilic surface: 269.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.