MMsINC Database Search


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MMsINC code: MMs02342183

Type: Tautomer
Formula: C₁₅H₂₂ClN₅

SMILES:

Clc1nc(NCCCN(CC)CC)c2nc(ccc2n1)C

InChI:

InChI=1/C15H22ClN5/c1-4-21(5-2)10-6-9-17-14-13-12(19-15(16)20-14)8-7-11(3)18-13/h7-8H,4-6,9-10H2,1-3H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5813 kcal/mol

Physical Properties
Molecular Weight: 307.829 g/mol	logS: -3.3563	SlogP: 3.13042	Reactive groups: 1

Topological Properties
Globularity: 0.0444129	Sterimol/B1: 2.27331	Sterimol/B2: 5.04428	Sterimol/B3: 5.64929
Sterimol/B4: 6.08179	Sterimol/L: 15.8401

Surface and Volume Properties
Accessible surface: 599.803	Positive charged surface: 395.004	Negative charged surface: 204.798	Volume: 304.5
Hydrophobic surface: 476.806	Hydrophilic surface: 122.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02342182
NCID-ZINC01716580