MMsINC Database Search


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MMsINC code: MMs02610702

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccncc1)C

InChI:

InChI=1/C17H15ClN4/c1-12-21-16(14-6-8-19-9-7-14)10-17(22-12)20-11-13-2-4-15(18)5-3-13/h2-10H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1877 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -4.02698	SlogP: 4.37892	Reactive groups: 0

Topological Properties
Globularity: 0.0492577	Sterimol/B1: 2.1242	Sterimol/B2: 3.61741	Sterimol/B3: 3.61917
Sterimol/B4: 9.63374	Sterimol/L: 17.9916

Surface and Volume Properties
Accessible surface: 567.705	Positive charged surface: 330.039	Negative charged surface: 232.075	Volume: 295.375
Hydrophobic surface: 486.292	Hydrophilic surface: 81.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.