PUBCHEM-ZINC05116902

MMsINC code: MMs03204555

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₂
• SMILES: O=C1NC(Cc2[nH]cnc2)C(=O)NC1Cc1[nH]cnc1
• InChI: InChI=1/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10+

Potential Energy
Epot(MMFF94)=78.4628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.284 g/mol
• logS: -1.25754
• SlogP: -1.09886
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689251
• Sterimol/B1: 3.14407
• Sterimol/B2: 3.6026
• Sterimol/B3: 3.75714
• Sterimol/B4: 4.76452
• Sterimol/L: 15.1034

Surface and Volume Properties

• Accessible surface: 480.534
• Positive charged surface: 366.132
• Negative charged surface: 114.402
• Volume: 243.625
• Hydrophobic surface: 285.776
• Hydrophilic surface: 194.758

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