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IBS-ZINC00494265

 MMsINC code: MMs01739175
Type: Neutral
Formula: C10H17N7
SMILES:   n1c(nc(nc1NC(C)C)NCC)N(C#N)C
InChI:   InChI=1/C10H17N7/c1-5-12-8-14-9(13-7(2)3)16-10(15-8)17(4)6-11/h7H,5H2,1-4H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-76.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.295 g/mol  logS: -3.19071  SlogP: 1.04098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611569  Sterimol/B1: 2.01177  Sterimol/B2: 3.20837  Sterimol/B3: 3.4203
  Sterimol/B4: 10.3773  Sterimol/L: 12.6509 
 
 Surface and Volume Properties
  Accessible surface: 502.156  Positive charged surface: 378.788  Negative charged surface: 123.368  Volume: 237.75
  Hydrophobic surface: 276.207  Hydrophilic surface: 225.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.