MMsINC Database Search


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MMsINC code: MMs02692757

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O\1c2c(C=C(/C/1=N\C)c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C17H13N3O/c1-18-17-12(10-11-6-2-5-9-15(11)21-17)16-19-13-7-3-4-8-14(13)20-16/h2-10H,1H3,(H,19,20)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.602 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.89478	SlogP: 3.5242	Reactive groups: 0

Topological Properties
Globularity: 0.062446	Sterimol/B1: 2.27239	Sterimol/B2: 2.36502	Sterimol/B3: 4.99794
Sterimol/B4: 6.40666	Sterimol/L: 15.8936

Surface and Volume Properties
Accessible surface: 499.032	Positive charged surface: 295.953	Negative charged surface: 203.079	Volume: 265
Hydrophobic surface: 424.737	Hydrophilic surface: 74.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.