MMsINC Database Search


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MMsINC code: MMs02857625

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1nc(NCc2ccccc2)ccn1

InChI:

InChI=1/C11H10ClN3/c12-11-13-7-6-10(15-11)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2225 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -3.49939	SlogP: 3.0085	Reactive groups: 1

Topological Properties
Globularity: 0.100889	Sterimol/B1: 3.61679	Sterimol/B2: 3.62326	Sterimol/B3: 3.78503
Sterimol/B4: 4.4436	Sterimol/L: 13.9498

Surface and Volume Properties
Accessible surface: 435.766	Positive charged surface: 227.313	Negative charged surface: 208.453	Volume: 206
Hydrophobic surface: 362.473	Hydrophilic surface: 73.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.