MMsINC Database Search


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MMsINC code: MMs00018649

Type: Ionized
Formula: C₁₂H₁₅ClN₃O+

SMILES:

Clc1cc2NC(=O)N(c2cc1)C1CC[NH2+]CC1

InChI:

InChI=1/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2085 kcal/mol

Physical Properties
Molecular Weight: 252.725 g/mol	logS: -2.52978	SlogP: 1.4177	Reactive groups: 0

Topological Properties
Globularity: 0.11369	Sterimol/B1: 2.52775	Sterimol/B2: 3.64003	Sterimol/B3: 3.64124
Sterimol/B4: 6.29986	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 446.882	Positive charged surface: 292.962	Negative charged surface: 153.92	Volume: 234.375
Hydrophobic surface: 323.698	Hydrophilic surface: 123.184

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

MMs00018648
ACROSORGANICS-ZINC05019445