MMsINC Database Search


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MMsINC code: MMs02613708

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0256 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.72985	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0472289	Sterimol/B1: 2.52075	Sterimol/B2: 3.82347	Sterimol/B3: 4.23778
Sterimol/B4: 5.70847	Sterimol/L: 12.9363

Surface and Volume Properties
Accessible surface: 421.925	Positive charged surface: 286.175	Negative charged surface: 130.852	Volume: 211.125
Hydrophobic surface: 365.172	Hydrophilic surface: 56.753

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.