MMsINC Database Search


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MMsINC code: MMs02553038

Type: Tautomer
Formula: C₁₀H₁₃ClN₂

SMILES:

Clc1ccc(NC2CCNC2)cc1

InChI:

InChI=1/C10H13ClN2/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12-13H,5-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7231 kcal/mol

Physical Properties
Molecular Weight: 196.681 g/mol	logS: -2.03318	SlogP: 2.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0874477	Sterimol/B1: 2.51817	Sterimol/B2: 3.24919	Sterimol/B3: 3.52069
Sterimol/B4: 5.17056	Sterimol/L: 13.3227

Surface and Volume Properties
Accessible surface: 398.121	Positive charged surface: 243.452	Negative charged surface: 154.668	Volume: 191.375
Hydrophobic surface: 353.767	Hydrophilic surface: 44.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02553037
OAKWOOD-ZINC04312767