MMsINC Database Search


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MMsINC code: MMs02165188

Type: Neutral
Formula: C₁₁H₁₆ClN₃

SMILES:

Clc1ccc(N=C(NCC)NCC)cc1

InChI:

InChI=1/C11H16ClN3/c1-3-13-11(14-4-2)15-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1488 kcal/mol

Physical Properties
Molecular Weight: 225.723 g/mol	logS: -2.91167	SlogP: 2.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0630297	Sterimol/B1: 2.11444	Sterimol/B2: 2.3127	Sterimol/B3: 3.5047
Sterimol/B4: 6.93245	Sterimol/L: 14.5696

Surface and Volume Properties
Accessible surface: 457.275	Positive charged surface: 269.21	Negative charged surface: 188.065	Volume: 221
Hydrophobic surface: 359.667	Hydrophilic surface: 97.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.