MMsINC Database Search


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MMsINC code: MMs03378834

Type: Neutral
Formula: C₉H₉N₃O₂

SMILES:

O=[N+]([O-])c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C9H9N3O2/c1-5-3-7-8(4-6(5)2)11-9(10-7)12(13)14/h3-4H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9146 kcal/mol

Physical Properties
Molecular Weight: 191.19 g/mol	logS: -4.14439	SlogP: 2.08794	Reactive groups: 0

Topological Properties
Globularity: 0.0178451	Sterimol/B1: 2.10039	Sterimol/B2: 2.43945	Sterimol/B3: 2.51202
Sterimol/B4: 5.47373	Sterimol/L: 11.9964

Surface and Volume Properties
Accessible surface: 376.321	Positive charged surface: 182.48	Negative charged surface: 193.84	Volume: 168.875
Hydrophobic surface: 225.044	Hydrophilic surface: 151.277

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