MMsINC Database Search


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MMsINC code: MMs00342294

Type: Neutral
Formula: C₁₁H₁₄ClN₅

SMILES:

Clc1ccccc1CNc1nnnn1CCC

InChI:

InChI=1/C11H14ClN5/c1-2-7-17-11(14-15-16-17)13-8-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2114 kcal/mol

Physical Properties
Molecular Weight: 251.721 g/mol	logS: -2.65884	SlogP: 2.8814	Reactive groups: 0

Topological Properties
Globularity: 0.101674	Sterimol/B1: 2.17844	Sterimol/B2: 3.08606	Sterimol/B3: 4.71334
Sterimol/B4: 7.42649	Sterimol/L: 12.5837

Surface and Volume Properties
Accessible surface: 469.053	Positive charged surface: 240.507	Negative charged surface: 194.948	Volume: 234.125
Hydrophobic surface: 382.302	Hydrophilic surface: 86.751

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.