NCID-ZINC01698171

MMsINC code: MMs02328542

• Type: Neutral
• Formula: C₁₉H₁₈N₆O₇
• SMILES: O=C1NC(=O)Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H18N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,8,12,20H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,24,25,29,32)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=71.9607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.388 g/mol
• logS: -1.82458
• SlogP: 0.6782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371055
• Sterimol/B1: 2.28753
• Sterimol/B2: 2.65
• Sterimol/B3: 5.27147
• Sterimol/B4: 8.0184
• Sterimol/L: 21.1768

Surface and Volume Properties

• Accessible surface: 702.149
• Positive charged surface: 419.619
• Negative charged surface: 282.53
• Volume: 369.125
• Hydrophobic surface: 263.085
• Hydrophilic surface: 439.064

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0