MMsINC Database Search


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MMsINC code: MMs02304187

Type: Neutral
Formula: C₁₇H₁₆ClN₅

SMILES:

ClC=1N=CN\C(=N/NC(c2ccccc2)c2ccccc2)\C=1N

InChI:

InChI=1/C17H16ClN5/c18-16-14(19)17(21-11-20-16)23-22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15,22H,19H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.988 kcal/mol

Physical Properties
Molecular Weight: 325.803 g/mol	logS: -4.76769	SlogP: 2.8816	Reactive groups: 0

Topological Properties
Globularity: 0.187951	Sterimol/B1: 2.39664	Sterimol/B2: 3.33049	Sterimol/B3: 5.06854
Sterimol/B4: 8.94931	Sterimol/L: 14.7611

Surface and Volume Properties
Accessible surface: 580.871	Positive charged surface: 317.101	Negative charged surface: 263.771	Volume: 306.875
Hydrophobic surface: 442.563	Hydrophilic surface: 138.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.