IBS-ZINC03833770

MMsINC code: MMs01870979

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₃
• SMILES: O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C\NCCCn1ccnc1
• InChI: InChI=1/C18H19N5O3/c1-13-5-2-3-6-15(13)23-17(25)14(16(24)21-18(23)26)11-19-7-4-9-22-10-8-20-12-22/h2-3,5-6,8,10-12,19H,4,7,9H2,1H3,(H,21,24,26)/b14-11-

Potential Energy
Epot(MMFF94)=54.5224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.382 g/mol
• logS: -2.94957
• SlogP: 1.60452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855368
• Sterimol/B1: 2.24323
• Sterimol/B2: 5.04861
• Sterimol/B3: 6.24789
• Sterimol/B4: 6.85964
• Sterimol/L: 15.3933

Surface and Volume Properties

• Accessible surface: 621.164
• Positive charged surface: 407.509
• Negative charged surface: 213.655
• Volume: 329.375
• Hydrophobic surface: 450.848
• Hydrophilic surface: 170.316

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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