MMsINC Database Search


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MMsINC code: MMs01593069

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C(Nc1ccc(cc1)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2)C

InChI:

InChI=1/C19H15N3O3/c1-13(23)20-15-8-5-14(6-9-15)7-10-16-11-12-17-18(21-16)3-2-4-19(17)22(24)25/h2-12H,1H3,(H,20,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.557 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -5.3733	SlogP: 4.2718	Reactive groups: 0

Topological Properties
Globularity: 0.00441024	Sterimol/B1: 2.51958	Sterimol/B2: 2.62526	Sterimol/B3: 3.76402
Sterimol/B4: 5.10504	Sterimol/L: 19.7534

Surface and Volume Properties
Accessible surface: 592.644	Positive charged surface: 286.801	Negative charged surface: 300.307	Volume: 308.375
Hydrophobic surface: 445.904	Hydrophilic surface: 146.74

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.