MMsINC Database Search


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MMsINC code: MMs02609114

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)NCc1ncc(nc1)C

InChI:

InChI=1/C16H14ClN5/c1-11-6-19-15(9-18-11)10-22-16-20-7-13(8-21-16)12-2-4-14(17)5-3-12/h2-9H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.188 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -3.56454	SlogP: 3.77392	Reactive groups: 0

Topological Properties
Globularity: 0.0192536	Sterimol/B1: 3.37208	Sterimol/B2: 3.46671	Sterimol/B3: 3.62347
Sterimol/B4: 4.06979	Sterimol/L: 20.3872

Surface and Volume Properties
Accessible surface: 562.803	Positive charged surface: 349.473	Negative charged surface: 202.558	Volume: 290.375
Hydrophobic surface: 482.685	Hydrophilic surface: 80.118

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.