MMsINC Database Search


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MMsINC code: MMs03212699

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(C)c1cc(N=Nc2ccccc2)ccc1

InChI:

InChI=1/C13H13N3/c1-14-12-8-5-9-13(10-12)16-15-11-6-3-2-4-7-11/h2-10,14H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1652 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.07414	SlogP: 4.1437	Reactive groups: 0

Topological Properties
Globularity: 0.00347705	Sterimol/B1: 2.37423	Sterimol/B2: 2.37576	Sterimol/B3: 3.33407
Sterimol/B4: 5.29682	Sterimol/L: 15.6474

Surface and Volume Properties
Accessible surface: 468.846	Positive charged surface: 291.321	Negative charged surface: 177.525	Volume: 219.125
Hydrophobic surface: 444.798	Hydrophilic surface: 24.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.