MMsINC Database Search


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MMsINC code: MMs03401599

Type: Neutral
Formula: C₁₁H₁₄N₄

SMILES:

N(/N=C(N)N)=C/C(=C\c1ccccc1)/C

InChI:

InChI=1/C11H14N4/c1-9(8-14-15-11(12)13)7-10-5-3-2-4-6-10/h2-8H,1H3,(H4,12,13,15)/b9-7+,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6455 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -2.44099	SlogP: 1.3491	Reactive groups: 0

Topological Properties
Globularity: 0.0252927	Sterimol/B1: 2.14979	Sterimol/B2: 3.17531	Sterimol/B3: 3.65794
Sterimol/B4: 4.7612	Sterimol/L: 14.1011

Surface and Volume Properties
Accessible surface: 425.453	Positive charged surface: 289.155	Negative charged surface: 136.298	Volume: 207.75
Hydrophobic surface: 255.455	Hydrophilic surface: 169.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.