MMsINC Database Search


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MMsINC code: MMs02379161

Type: Neutral
Formula: C₁₁H₁₀ClN₅

SMILES:

Clc1ncnc2NNC(Nc12)c1ccccc1

InChI:

InChI=1/C11H10ClN5/c12-9-8-11(14-6-13-9)17-16-10(15-8)7-4-2-1-3-5-7/h1-6,10,15-16H,(H,13,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.779 kcal/mol

Physical Properties
Molecular Weight: 247.689 g/mol	logS: -2.55066	SlogP: 2.2663	Reactive groups: 0

Topological Properties
Globularity: 0.019882	Sterimol/B1: 2.326	Sterimol/B2: 3.19013	Sterimol/B3: 4.37967
Sterimol/B4: 4.91411	Sterimol/L: 14.0268

Surface and Volume Properties
Accessible surface: 429.036	Positive charged surface: 233.877	Negative charged surface: 195.159	Volume: 214.875
Hydrophobic surface: 289.428	Hydrophilic surface: 139.608

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.