MMsINC Database Search


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MMsINC code: MMs01909221

Type: Neutral
Formula: C₁₅H₁₁N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1ccc(nc1)C

InChI:

InChI=1/C15H11N5O4/c1-8-2-3-9(7-16-8)14(21)19-18-13-11-6-10(20(23)24)4-5-12(11)17-15(13)22/h2-7H,1H3,(H,19,21)(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.844 kcal/mol

Physical Properties
Molecular Weight: 325.284 g/mol	logS: -4.03336	SlogP: 1.38442	Reactive groups: 0

Topological Properties
Globularity: 0.00509919	Sterimol/B1: 2.45163	Sterimol/B2: 2.51679	Sterimol/B3: 4.70297
Sterimol/B4: 6.92597	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 526.219	Positive charged surface: 257.243	Negative charged surface: 268.977	Volume: 274
Hydrophobic surface: 289.266	Hydrophilic surface: 236.953

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.