MMsINC Database Search


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MMsINC code: MMs03517949

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

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

InChI:

InChI=1/C10H12N4/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9/h1-8H,(H4,11,12,14)/b7-4+,13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7574 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -2.42404	SlogP: 0.959	Reactive groups: 0

Topological Properties
Globularity: 4.51957e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 3.07351
Sterimol/B4: 5.5432	Sterimol/L: 14.3001

Surface and Volume Properties
Accessible surface: 428.596	Positive charged surface: 272.729	Negative charged surface: 155.867	Volume: 193.125
Hydrophobic surface: 252.554	Hydrophilic surface: 176.042

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.