MMsINC Database Search


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MMsINC code: MMs02819270

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n12Nc3c(-c1nc1cc(ccc12)C)cccc3

InChI:

InChI=1/C14H11N3/c1-9-6-7-13-12(8-9)15-14-10-4-2-3-5-11(10)16-17(13)14/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9481 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -4.73382	SlogP: 3.20032	Reactive groups: 0

Topological Properties
Globularity: 0.00432282	Sterimol/B1: 2.10271	Sterimol/B2: 2.51211	Sterimol/B3: 3.50334
Sterimol/B4: 4.67355	Sterimol/L: 14.6888

Surface and Volume Properties
Accessible surface: 438.549	Positive charged surface: 249.345	Negative charged surface: 189.204	Volume: 216.5
Hydrophobic surface: 382.938	Hydrophilic surface: 55.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.