MMsINC Database Search


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MMsINC code: MMs03882728

Type: Neutral
Formula: C₁₁H₇ClN₄

SMILES:

Clc1nc(c2nc[nH]c2n1)-c1ccccc1

InChI:

InChI=1/C11H7ClN4/c12-11-15-8(7-4-2-1-3-5-7)9-10(16-11)14-6-13-9/h1-6H,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0444 kcal/mol

Physical Properties
Molecular Weight: 230.658 g/mol	logS: -5.20315	SlogP: 2.6733	Reactive groups: 1

Topological Properties
Globularity: 0.0334715	Sterimol/B1: 2.56556	Sterimol/B2: 2.76382	Sterimol/B3: 4.02201
Sterimol/B4: 6.48859	Sterimol/L: 12.0199

Surface and Volume Properties
Accessible surface: 416.189	Positive charged surface: 219.372	Negative charged surface: 192.095	Volume: 200.375
Hydrophobic surface: 337.774	Hydrophilic surface: 78.415

Pharmacophoric Properties
Hydrogen bond donors: 3	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.