PUBCHEM-ZINC04533592

MMsINC code: MMs03130743

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)NCC(=O)N
• InChI: InChI=1/C13H18N6O4/c14-10(20)5-16-12(22)9(3-7-4-15-6-17-7)19-13(23)8-1-2-11(21)18-8/h4,6,8-9H,1-3,5H2,(H2,14,20)(H,15,17)(H,16,22)(H,18,21)(H,19,23)/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=76.5894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.325 g/mol
• logS: -1.20585
• SlogP: -2.68293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628686
• Sterimol/B1: 2.32831
• Sterimol/B2: 4.12959
• Sterimol/B3: 4.54271
• Sterimol/B4: 5.86239
• Sterimol/L: 16.4576

Surface and Volume Properties

• Accessible surface: 532.771
• Positive charged surface: 382.54
• Negative charged surface: 150.231
• Volume: 281.375
• Hydrophobic surface: 233.005
• Hydrophilic surface: 299.766

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1