MMsINC Database Search


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MMsINC code: MMs03767936

Type: Ionized
Formula: C₁₁H₁₃ClN₃O+

SMILES:

Clc1cc2C[NH2+]C(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C11H12ClN3O/c1-6-5-15-10-7(4-13-6)2-8(12)3-9(10)14-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,14,16)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7968 kcal/mol

Physical Properties
Molecular Weight: 238.698 g/mol	logS: -2.42701	SlogP: 1.4238	Reactive groups: 0

Topological Properties
Globularity: 0.0528587	Sterimol/B1: 2.65457	Sterimol/B2: 2.98413	Sterimol/B3: 4.41075
Sterimol/B4: 5.39139	Sterimol/L: 12.4095

Surface and Volume Properties
Accessible surface: 416.133	Positive charged surface: 258.177	Negative charged surface: 157.956	Volume: 215.375
Hydrophobic surface: 282.639	Hydrophilic surface: 133.494

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

MMs03767935
PUBCHEM-ZINC06495312