MMsINC Database Search


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MMsINC code: MMs02628088

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1c2c(cccc2)c(C)c1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H13N3/c1-10-11-6-2-3-7-12(11)17-15(10)16-18-13-8-4-5-9-14(13)19-16/h2-9,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9774 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -4.90941	SlogP: 4.01962	Reactive groups: 0

Topological Properties
Globularity: 0.00355985	Sterimol/B1: 2.09901	Sterimol/B2: 2.11216	Sterimol/B3: 2.51198
Sterimol/B4: 6.61798	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 473.985	Positive charged surface: 269.143	Negative charged surface: 199.441	Volume: 246.25
Hydrophobic surface: 430.174	Hydrophilic surface: 43.811

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.