MMsINC Database Search


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MMsINC code: MMs02108956

Type: Neutral
Formula: C₁₀H₁₁ClN₄

SMILES:

Clc1cc(ccc1)-c1nnnn1CCC

InChI:

InChI=1/C10H11ClN4/c1-2-6-15-10(12-13-14-15)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8262 kcal/mol

Physical Properties
Molecular Weight: 222.679 g/mol	logS: -3.1784	SlogP: 2.6699	Reactive groups: 0

Topological Properties
Globularity: 0.0506918	Sterimol/B1: 2.6567	Sterimol/B2: 2.88321	Sterimol/B3: 2.94538
Sterimol/B4: 6.88739	Sterimol/L: 12.7587

Surface and Volume Properties
Accessible surface: 415.969	Positive charged surface: 184.808	Negative charged surface: 197.661	Volume: 202
Hydrophobic surface: 349.818	Hydrophilic surface: 66.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.