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NANOSIN-ZINC01514758

 MMsINC code: MMs02198338
Type: Neutral
Formula: C9H13N5O2
SMILES:   OCC(n1c2ncnc(N)c2nc1)CCO
InChI:   InChI=1/C9H13N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)6(3-16)1-2-15/h4-6,15-16H,1-3H2,(H2,10,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -1.19478  SlogP: -0.5802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162643  Sterimol/B1: 2.37862  Sterimol/B2: 3.2446  Sterimol/B3: 4.40684
  Sterimol/B4: 5.50175  Sterimol/L: 13.4086 
 
 Surface and Volume Properties
  Accessible surface: 427.184  Positive charged surface: 336.67  Negative charged surface: 90.5147  Volume: 201.125
  Hydrophobic surface: 167.447  Hydrophilic surface: 259.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.