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MMsINC code: MMs01086483

Type: Ionized
Formula: C₁₅H₁₆Cl₂N₆O+2

SMILES:

Clc1cc(cc(NC(=O)Nc2cc(cc(Cl)c2)C(=[NH2+])N)c1)C(=[NH2+])N

InChI:

InChI=1/C15H14Cl2N6O/c16-9-1-7(13(18)19)3-11(5-9)22-15(24)23-12-4-8(14(20)21)2-10(17)6-12/h1-6H,(H3,18,19)(H3,20,21)(H2,22,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0757 kcal/mol

Physical Properties
Molecular Weight: 367.24 g/mol	logS: -5.57761	SlogP: -0.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0189667	Sterimol/B1: 2.75077	Sterimol/B2: 3.08307	Sterimol/B3: 5.96174
Sterimol/B4: 6.10203	Sterimol/L: 17.442

Surface and Volume Properties
Accessible surface: 612.606	Positive charged surface: 344.701	Negative charged surface: 267.904	Volume: 320.625
Hydrophobic surface: 310.493	Hydrophilic surface: 302.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01086482
CHEMSTAR-ZINC04014399