MMsINC Database Search


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MMsINC code: MMs02410540

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

N(/N)=C/1\c2cc(N)ccc2-c2cc(N)ccc\12

InChI:

InChI=1/C13H12N4/c14-7-2-4-10-11(5-7)9-3-1-8(15)6-12(9)13(10)17-16/h1-6H,14-16H2/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.381 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.86102	SlogP: 1.5425	Reactive groups: 0

Topological Properties
Globularity: 0.00128478	Sterimol/B1: 2.10802	Sterimol/B2: 2.12553	Sterimol/B3: 2.46007
Sterimol/B4: 7.44913	Sterimol/L: 13.2834

Surface and Volume Properties
Accessible surface: 426.801	Positive charged surface: 268.678	Negative charged surface: 147.261	Volume: 214.75
Hydrophobic surface: 221.959	Hydrophilic surface: 204.842

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