MMsINC Database Search


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MMsINC code: MMs02753913

Type: Neutral
Formula: C₁₅H₁₂N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C(Oc1ccc(cc1)C#N)C

InChI:

InChI=1/C15H12N4O5/c1-10(23-12-4-2-11(8-16)3-5-12)15(20)18-17-9-13-6-7-14(24-13)19(21)22/h2-7,9-10H,1H3,(H,18,20)/b17-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.79 kcal/mol

Physical Properties
Molecular Weight: 328.284 g/mol	logS: -5.14617	SlogP: 1.97708	Reactive groups: 0

Topological Properties
Globularity: 0.0272859	Sterimol/B1: 2.41395	Sterimol/B2: 2.57515	Sterimol/B3: 5.03
Sterimol/B4: 6.24182	Sterimol/L: 20.8021

Surface and Volume Properties
Accessible surface: 594.82	Positive charged surface: 288.384	Negative charged surface: 306.436	Volume: 285.25
Hydrophobic surface: 293.499	Hydrophilic surface: 301.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.