MMsINC Database Search


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MMsINC code: MMs03322138

Type: Neutral
Formula: C₁₅H₁₃ClN₆

SMILES:

Clc1cc(N\N=C\Cc2nnnn2-c2ccccc2)ccc1

InChI:

InChI=1/C15H13ClN6/c16-12-5-4-6-13(11-12)18-17-10-9-15-19-20-21-22(15)14-7-2-1-3-8-14/h1-8,10-11,18H,9H2/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5476 kcal/mol

Physical Properties
Molecular Weight: 312.764 g/mol	logS: -3.30294	SlogP: 2.95607	Reactive groups: 0

Topological Properties
Globularity: 0.0791918	Sterimol/B1: 2.35581	Sterimol/B2: 3.41284	Sterimol/B3: 4.53244
Sterimol/B4: 6.91129	Sterimol/L: 15.7714

Surface and Volume Properties
Accessible surface: 557.248	Positive charged surface: 249.991	Negative charged surface: 273.158	Volume: 282.875
Hydrophobic surface: 471.408	Hydrophilic surface: 85.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.