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CHEMDIV-ZINC02476569

 MMsINC code: MMs00879823
Type: Neutral
Formula: C10H18N4O2
SMILES:   O=C1NC2NC(=O)N(C2N1CCC)CCC
InChI:   InChI=1/C10H18N4O2/c1-3-5-13-8-7(11-9(13)15)12-10(16)14(8)6-4-2/h7-8H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.28 g/mol  logS: -0.52324  SlogP: 0.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141874  Sterimol/B1: 2.33985  Sterimol/B2: 3.07778  Sterimol/B3: 3.24365
  Sterimol/B4: 7.691  Sterimol/L: 10.2355 
 
 Surface and Volume Properties
  Accessible surface: 438.385  Positive charged surface: 314.799  Negative charged surface: 123.585  Volume: 219
  Hydrophobic surface: 241.348  Hydrophilic surface: 197.037
 
 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.