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NCID-ZINC04522463

 MMsINC code: MMs02389185
Type: Neutral
Formula: C6H11N5
SMILES:   n1c(N)cc(nc1N(C)C)N
InChI:   InChI=1/C6H11N5/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3,(H4,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-22.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -0.88117  SlogP: -0.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263102  Sterimol/B1: 2.3755  Sterimol/B2: 2.5131  Sterimol/B3: 3.27845
  Sterimol/B4: 5.8164  Sterimol/L: 9.92541 
 
 Surface and Volume Properties
  Accessible surface: 353.966  Positive charged surface: 308.175  Negative charged surface: 45.7917  Volume: 151.5
  Hydrophobic surface: 181.253  Hydrophilic surface: 172.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.