MMsINC Database Search


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MMsINC code: MMs00849148

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c-2c(CCc3c-2n[nH]c3)c2cc(ccc12)C

InChI:

InChI=1/C14H13N3/c1-8-2-5-12-11(6-8)10-4-3-9-7-15-17-13(9)14(10)16-12/h2,5-7,16H,3-4H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1004 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.16762	SlogP: 2.96496	Reactive groups: 0

Topological Properties
Globularity: 0.0193181	Sterimol/B1: 2.87606	Sterimol/B2: 2.91928	Sterimol/B3: 2.99308
Sterimol/B4: 5.57952	Sterimol/L: 13.7877

Surface and Volume Properties
Accessible surface: 438.891	Positive charged surface: 279.756	Negative charged surface: 153.507	Volume: 220.375
Hydrophobic surface: 320.715	Hydrophilic surface: 118.176

Pharmacophoric Properties
Hydrogen bond donors: 3	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.