ASINEX-ZINC04902935

MMsINC code: MMs00399690

• Type: Neutral
• Formula: C₁₉H₁₉N₅O₂
• SMILES: O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCc1nc[nH]c1)c1ccccc1
• InChI: InChI=1/C19H19N5O2/c25-18(14-5-2-1-3-6-14)24-17(11-15-7-4-9-21-15)19(26)22-10-8-16-12-20-13-23-16/h1-7,9,11-13,21H,8,10H2,(H,20,23)(H,22,26)(H,24,25)/b17-11-

Potential Energy
Epot(MMFF94)=98.6838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.394 g/mol
• logS: -3.2255
• SlogP: 1.86757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383075
• Sterimol/B1: 2.59422
• Sterimol/B2: 3.22043
• Sterimol/B3: 3.47567
• Sterimol/B4: 9.56413
• Sterimol/L: 18.1163

Surface and Volume Properties

• Accessible surface: 630.567
• Positive charged surface: 380.149
• Negative charged surface: 250.418
• Volume: 334.25
• Hydrophobic surface: 472.45
• Hydrophilic surface: 158.117

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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