MMsINC Database Search


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MMsINC code: MMs01976335

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1n(c2ncccc2c1C)-c1ccccc1

InChI:

InChI=1/C13H11N3/c1-10-12-8-5-9-14-13(12)16(15-10)11-6-3-2-4-7-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7635 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.67778	SlogP: 2.72892	Reactive groups: 0

Topological Properties
Globularity: 0.0346756	Sterimol/B1: 2.42995	Sterimol/B2: 2.53595	Sterimol/B3: 2.9491
Sterimol/B4: 7.71526	Sterimol/L: 12.504

Surface and Volume Properties
Accessible surface: 424.909	Positive charged surface: 253.557	Negative charged surface: 165.951	Volume: 211.125
Hydrophobic surface: 408.787	Hydrophilic surface: 16.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.