MMsINC Database Search


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MMsINC code: MMs00089279

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C(Nc1cc(ccc1)C)c1n(ncc1[N+](=O)[O-])C

InChI:

InChI=1/C12H12N4O3/c1-8-4-3-5-9(6-8)14-12(17)11-10(16(18)19)7-13-15(11)2/h3-7H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6765 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -3.10199	SlogP: 2.24822	Reactive groups: 0

Topological Properties
Globularity: 0.0472195	Sterimol/B1: 2.55044	Sterimol/B2: 3.69423	Sterimol/B3: 3.7118
Sterimol/B4: 5.65588	Sterimol/L: 14.251

Surface and Volume Properties
Accessible surface: 461.294	Positive charged surface: 270.991	Negative charged surface: 190.304	Volume: 230.125
Hydrophobic surface: 341.995	Hydrophilic surface: 119.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.