MMsINC Database Search


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MMsINC code: MMs01733675

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(N\N=C\c1ccccc1)c1nn(cc1)C

InChI:

InChI=1/C12H12N4O/c1-16-8-7-11(15-16)12(17)14-13-9-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,17)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1711 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.02112	SlogP: 1.5432	Reactive groups: 0

Topological Properties
Globularity: 0.00291089	Sterimol/B1: 2.0994	Sterimol/B2: 2.43828	Sterimol/B3: 2.51324
Sterimol/B4: 5.72104	Sterimol/L: 16.4484

Surface and Volume Properties
Accessible surface: 480.157	Positive charged surface: 299.785	Negative charged surface: 180.372	Volume: 223.75
Hydrophobic surface: 354.372	Hydrophilic surface: 125.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.