NCID-ZINC01677576

MMsINC code: MMs02312565

• Type: Tautomer
• Formula: C₇H₁₀ClN₃
• SMILES: Clc1nc(ccn1)CN(C)C
• InChI: InChI=1/C7H10ClN3/c1-11(2)5-6-3-4-9-7(8)10-6/h3-4H,5H2,1-2H3

Potential Energy
Epot(MMFF94)=29.0117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.631 g/mol
• logS: -1.64814
• SlogP: 1.458
• Reactive groups: 1

Topological Properties

• Globularity: 0.0999852
• Sterimol/B1: 2.35579
• Sterimol/B2: 3.44493
• Sterimol/B3: 3.69021
• Sterimol/B4: 5.08827
• Sterimol/L: 10.3024

Surface and Volume Properties

• Accessible surface: 360.325
• Positive charged surface: 248.396
• Negative charged surface: 111.929
• Volume: 161.5
• Hydrophobic surface: 323.237
• Hydrophilic surface: 37.088

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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