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MMsINC code: MMs03639670

Type: Ionized
Formula: C₁₄H₁₅N₄O+

SMILES:

O=C(N(c1ccccc1)c1ccccc1)NC(=[NH2+])N

InChI:

InChI=1/C14H14N4O/c15-13(16)17-14(19)18(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H4,15,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.1351 kcal/mol

Physical Properties
Molecular Weight: 255.301 g/mol	logS: -3.65695	SlogP: 0.6081	Reactive groups: 0

Topological Properties
Globularity: 0.152663	Sterimol/B1: 3.52131	Sterimol/B2: 3.72222	Sterimol/B3: 4.16887
Sterimol/B4: 5.21674	Sterimol/L: 12.4808

Surface and Volume Properties
Accessible surface: 476.297	Positive charged surface: 296.581	Negative charged surface: 179.716	Volume: 252.625
Hydrophobic surface: 321.942	Hydrophilic surface: 154.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

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Parent related molecule:

MMs03639669
PUBCHEM-ZINC06252297