MMsINC Database Search


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MMsINC code: MMs02629191

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1ccccc1C1n2ncnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C17H13N5O2/c23-22(24)15-9-5-4-8-13(15)16-10-14(12-6-2-1-3-7-12)20-17-18-11-19-21(16)17/h1-11,16H,(H,18,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.991 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -5.32183	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.170859	Sterimol/B1: 3.19129	Sterimol/B2: 4.55712	Sterimol/B3: 4.72421
Sterimol/B4: 7.54436	Sterimol/L: 13.7725

Surface and Volume Properties
Accessible surface: 529.263	Positive charged surface: 268.839	Negative charged surface: 260.424	Volume: 287.25
Hydrophobic surface: 354.297	Hydrophilic surface: 174.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.