PUBCHEM-ZINC01633698

MMsINC code: MMs02817105

• Type: Neutral
• Formula: C₁₅H₁₈N₅O₃P
• SMILES: P(O)(O)(=O)C(CCCn1c2ncnc(N)c2nc1)c1ccccc1
• InChI: InChI=1/C15H18N5O3P/c16-14-13-15(18-9-17-14)20(10-19-13)8-4-7-12(24(21,22)23)11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2,(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=16.5851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.315 g/mol
• logS: -2.90001
• SlogP: 1.3994
• Reactive groups: 0

Topological Properties

• Globularity: 0.113753
• Sterimol/B1: 2.5597
• Sterimol/B2: 3.81892
• Sterimol/B3: 3.86447
• Sterimol/B4: 8.22703
• Sterimol/L: 15.4206

Surface and Volume Properties

• Accessible surface: 575.456
• Positive charged surface: 394.014
• Negative charged surface: 181.442
• Volume: 308.625
• Hydrophobic surface: 300.18
• Hydrophilic surface: 275.276

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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