MMsINC Database Search


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MMsINC code: MMs02310855

Type: Neutral
Formula: C₁₄H₁₂ClN₅

SMILES:

Clc1nc(N2CC2)c2ncn(c2n1)Cc1ccccc1

InChI:

InChI=1/C14H12ClN5/c15-14-17-12(19-6-7-19)11-13(18-14)20(9-16-11)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)=124.999 kcal/mol

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

Topological Properties
Globularity: 0.142661	Sterimol/B1: 2.45935	Sterimol/B2: 4.47227	Sterimol/B3: 5.36593
Sterimol/B4: 5.57407	Sterimol/L: 13.9192

Surface and Volume Properties
Accessible surface: 505.586	Positive charged surface: 266.49	Negative charged surface: 239.096	Volume: 259.625
Hydrophobic surface: 440.558	Hydrophilic surface: 65.028

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.