MMsINC Database Search


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MMsINC code: MMs00631773

Type: Neutral
Formula: C₁₉H₁₄ClN₅

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C19H14ClN5/c1-12-9-10-21-18(22-12)25-19-23-16-8-7-14(20)11-15(16)17(24-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1124 kcal/mol

Physical Properties
Molecular Weight: 347.809 g/mol	logS: -7.30394	SlogP: 4.79222	Reactive groups: 0

Topological Properties
Globularity: 0.0194333	Sterimol/B1: 2.80734	Sterimol/B2: 3.00649	Sterimol/B3: 3.40922
Sterimol/B4: 8.12451	Sterimol/L: 16.7349

Surface and Volume Properties
Accessible surface: 588.557	Positive charged surface: 324.376	Negative charged surface: 257.563	Volume: 319.125
Hydrophobic surface: 503.116	Hydrophilic surface: 85.441

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.