MMsINC Database Search


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MMsINC code: MMs00839607

Type: Neutral
Formula: C₁₇H₁₆ClN₅

SMILES:

Clc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccccc1

InChI:

InChI=1/C17H16ClN5/c18-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)23-17(20-14)21-16(19)22-23/h1-9,14-15H,10H2,(H3,19,20,21,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8336 kcal/mol

Physical Properties
Molecular Weight: 325.803 g/mol	logS: -5.21891	SlogP: 3.851	Reactive groups: 0

Topological Properties
Globularity: 0.144581	Sterimol/B1: 2.12299	Sterimol/B2: 3.37167	Sterimol/B3: 4.52376
Sterimol/B4: 9.03289	Sterimol/L: 15.1244

Surface and Volume Properties
Accessible surface: 562.486	Positive charged surface: 308.722	Negative charged surface: 253.764	Volume: 302.75
Hydrophobic surface: 416.747	Hydrophilic surface: 145.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.