MMsINC Database Search


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MMsINC code: MMs02322053

Type: Neutral
Formula: C₁₄H₁₂ClN₅

SMILES:

Clc1nc2c(ncnc2N2CC2)n1Cc1ccccc1

InChI:

InChI=1/C14H12ClN5/c15-14-18-11-12(19-6-7-19)16-9-17-13(11)20(14)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.973 kcal/mol

Physical Properties
Molecular Weight: 285.738 g/mol	logS: -4.85739	SlogP: 2.6144	Reactive groups: 1

Topological Properties
Globularity: 0.139924	Sterimol/B1: 2.52821	Sterimol/B2: 3.38404	Sterimol/B3: 5.33257
Sterimol/B4: 6.55581	Sterimol/L: 14.0122

Surface and Volume Properties
Accessible surface: 495.102	Positive charged surface: 275.308	Negative charged surface: 219.795	Volume: 258.75
Hydrophobic surface: 400.263	Hydrophilic surface: 94.839

Pharmacophoric Properties
Hydrogen bond donors: 0	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.