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MMsINC code: MMs03404231

Type: Neutral
Formula: C₁₀H₁₄ClN₆O₂+

SMILES:

Cl\C(=C/C[n+]1c2c([nH]c1NN)N(C)C(=O)NC2=O)\C

InChI:

InChI=1/C10H13ClN6O2/c1-5(11)3-4-17-6-7(13-9(17)15-12)16(2)10(19)14-8(6)18/h3H,4,12H2,1-2H3,(H2,13,14,15,18,19)/p+1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9324 kcal/mol

Physical Properties
Molecular Weight: 285.715 g/mol	logS: -2.41649	SlogP: 0.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0635192	Sterimol/B1: 2.66743	Sterimol/B2: 4.36064	Sterimol/B3: 4.62224
Sterimol/B4: 5.73758	Sterimol/L: 13.326

Surface and Volume Properties
Accessible surface: 474.77	Positive charged surface: 295.669	Negative charged surface: 179.101	Volume: 242.125
Hydrophobic surface: 235.072	Hydrophilic surface: 239.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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

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Ions/Tautomers related molecules: no related molecules available.