MMsINC Database Search


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MMsINC code: MMs01614844

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1cc2[nH]c(N)c(c2cc1)-c1ncccc1

InChI:

InChI=1/C13H10N4O2/c14-13-12(10-3-1-2-6-15-10)9-5-4-8(17(18)19)7-11(9)16-13/h1-7,16H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8412 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -3.63419	SlogP: 2.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0331211	Sterimol/B1: 2.1973	Sterimol/B2: 2.38127	Sterimol/B3: 3.69704
Sterimol/B4: 6.97874	Sterimol/L: 14.335

Surface and Volume Properties
Accessible surface: 452.973	Positive charged surface: 230.858	Negative charged surface: 217.225	Volume: 226.5
Hydrophobic surface: 283.798	Hydrophilic surface: 169.175

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