MMsINC Database Search


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MMsINC code: MMs02815813

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C15H14ClN5/c16-12-4-2-1-3-9(12)8-19-10-5-6-13-11(7-10)14(17)21-15(18)20-13/h1-7,19H,8H2,(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1154 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.78783	SlogP: 3.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0470552	Sterimol/B1: 2.40844	Sterimol/B2: 4.54617	Sterimol/B3: 4.64399
Sterimol/B4: 5.88946	Sterimol/L: 16.9875

Surface and Volume Properties
Accessible surface: 527.619	Positive charged surface: 301.845	Negative charged surface: 220.118	Volume: 272.125
Hydrophobic surface: 327.256	Hydrophilic surface: 200.363

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.