MMsINC Database Search


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MMsINC code: MMs03160558

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

Oc1c(cc([N+](=O)[O-])cc1\C=N\NC(=O)c1cccnc1)C

InChI:

InChI=1/C14H12N4O4/c1-9-5-12(18(21)22)6-11(13(9)19)8-16-17-14(20)10-3-2-4-15-7-10/h2-8,19H,1H3,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.415 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -2.86876	SlogP: 1.76772	Reactive groups: 0

Topological Properties
Globularity: 0.00361816	Sterimol/B1: 2.05969	Sterimol/B2: 2.07246	Sterimol/B3: 2.5059
Sterimol/B4: 7.80056	Sterimol/L: 17.5602

Surface and Volume Properties
Accessible surface: 525.085	Positive charged surface: 304.657	Negative charged surface: 220.429	Volume: 262
Hydrophobic surface: 331.182	Hydrophilic surface: 193.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.