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CHEMDIV-ZINC02475329

 MMsINC code: MMs00879735
Type: Neutral
Formula: C13H21N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)NCCCO)C
InChI:   InChI=1/C13H21N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-4-6-19)17(3)13(21)16-11(9)20/h8,19H,4-7H2,1-3H3,(H,14,15)(H,16,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.343 g/mol  logS: -1.9225  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666335  Sterimol/B1: 2.40347  Sterimol/B2: 3.88629  Sterimol/B3: 4.1772
  Sterimol/B4: 8.37824  Sterimol/L: 14.8708 
 
 Surface and Volume Properties
  Accessible surface: 534.556  Positive charged surface: 409.048  Negative charged surface: 125.508  Volume: 278.75
  Hydrophobic surface: 303.951  Hydrophilic surface: 230.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.