MMsINC Database Search


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MMsINC code: MMs02750520

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cccc2)c(cc1-n1ccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.196 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.08069	SlogP: 2.72892	Reactive groups: 0

Topological Properties
Globularity: 0.00715956	Sterimol/B1: 2.10462	Sterimol/B2: 2.20214	Sterimol/B3: 2.51186
Sterimol/B4: 7.41353	Sterimol/L: 13.1529

Surface and Volume Properties
Accessible surface: 417.1	Positive charged surface: 258.511	Negative charged surface: 153.279	Volume: 207.25
Hydrophobic surface: 354.554	Hydrophilic surface: 62.546

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.