MMsINC Database Search


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MMsINC code: MMs02885070

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1Nc2c(NC(=C1)C)cccc2

InChI:

InChI=1/C16H15N3O2/c1-11-10-16(12-6-8-13(9-7-12)19(20)21)18-15-5-3-2-4-14(15)17-11/h2-10,16-18H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.119 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.2635	SlogP: 4.1728	Reactive groups: 0

Topological Properties
Globularity: 0.242714	Sterimol/B1: 2.18712	Sterimol/B2: 2.58684	Sterimol/B3: 5.51856
Sterimol/B4: 8.06038	Sterimol/L: 12.6337

Surface and Volume Properties
Accessible surface: 484.871	Positive charged surface: 274.816	Negative charged surface: 210.055	Volume: 264.5
Hydrophobic surface: 351.075	Hydrophilic surface: 133.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.