NCID-ZINC01697109

MMsINC code: MMs02327737

• Type: Neutral
• Formula: C₁₅H₁₈N₆O₃
• SMILES: O=C1N=C(NC=2NCC(NC1=2)CCNc1ccc(cc1)C(O)=O)N
• InChI: InChI=1/C15H18N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,10,17,19H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=69.8559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.348 g/mol
• logS: -2.47881
• SlogP: -0.6382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0953332
• Sterimol/B1: 2.74297
• Sterimol/B2: 4.80842
• Sterimol/B3: 5.15827
• Sterimol/B4: 5.54045
• Sterimol/L: 16.8654

Surface and Volume Properties

• Accessible surface: 569.67
• Positive charged surface: 391.853
• Negative charged surface: 177.817
• Volume: 295.125
• Hydrophobic surface: 232.961
• Hydrophilic surface: 336.709

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0