MMsINC Database Search


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MMsINC code: MMs01205432

Type: Neutral
Formula: C₁₄H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NCC(C)C)c2cc1)CC

InChI:

InChI=1/C14H18ClN3/c1-4-13-17-12-7-10(15)5-6-11(12)14(18-13)16-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3527 kcal/mol

Physical Properties
Molecular Weight: 263.772 g/mol	logS: -3.90124	SlogP: 3.91347	Reactive groups: 0

Topological Properties
Globularity: 0.0673117	Sterimol/B1: 2.46635	Sterimol/B2: 2.55416	Sterimol/B3: 3.85169
Sterimol/B4: 9.63069	Sterimol/L: 13.9042

Surface and Volume Properties
Accessible surface: 514.594	Positive charged surface: 308.502	Negative charged surface: 200.913	Volume: 260.125
Hydrophobic surface: 412.119	Hydrophilic surface: 102.475

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.