MMsINC Database Search


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MMsINC code: MMs02203104

Type: Neutral
Formula: C₁₃H₁₂N₄O₃

SMILES:

O=C(Nc1ccc(N)cc1[N+](=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C13H12N4O3/c14-9-3-1-8(2-4-9)13(18)16-11-6-5-10(15)7-12(11)17(19)20/h1-7H,14-15H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6547 kcal/mol

Physical Properties
Molecular Weight: 272.264 g/mol	logS: -3.58686	SlogP: 2.0115	Reactive groups: 0

Topological Properties
Globularity: 0.0118988	Sterimol/B1: 2.097	Sterimol/B2: 2.45058	Sterimol/B3: 2.9754
Sterimol/B4: 6.65736	Sterimol/L: 15.7907

Surface and Volume Properties
Accessible surface: 469.673	Positive charged surface: 258.585	Negative charged surface: 211.089	Volume: 239.75
Hydrophobic surface: 247.679	Hydrophilic surface: 221.994

Pharmacophoric Properties
Hydrogen bond donors: 3	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.