MMsINC Database Search


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MMsINC code: MMs02116523

Type: Neutral
Formula: C₁₀H₈ClN₃O

SMILES:

ClC=1C(=O)NC(=NC=1C)c1ncccc1

InChI:

InChI=1/C10H8ClN3O/c1-6-8(11)10(15)14-9(13-6)7-4-2-3-5-12-7/h2-5H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7718 kcal/mol

Physical Properties
Molecular Weight: 221.647 g/mol	logS: -2.46627	SlogP: 1.5372	Reactive groups: 0

Topological Properties
Globularity: 0.00811392	Sterimol/B1: 2.09826	Sterimol/B2: 2.3173	Sterimol/B3: 2.51206
Sterimol/B4: 6.44186	Sterimol/L: 13.1341

Surface and Volume Properties
Accessible surface: 403.206	Positive charged surface: 220.823	Negative charged surface: 182.383	Volume: 192
Hydrophobic surface: 307.747	Hydrophilic surface: 95.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.