MMsINC Database Search


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MMsINC code: MMs00766587

Type: Neutral
Formula: C₁₉H₁₃N₅O₃

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H13N5O3/c25-18(14-5-2-7-16(11-14)24(26)27)21-15-6-1-4-13(10-15)17-12-23-9-3-8-20-19(23)22-17/h1-12H,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.374 kcal/mol

Physical Properties
Molecular Weight: 359.345 g/mol	logS: -6.2185	SlogP: 3.8972	Reactive groups: 0

Topological Properties
Globularity: 0.0159117	Sterimol/B1: 2.5217	Sterimol/B2: 2.77248	Sterimol/B3: 3.34443
Sterimol/B4: 9.33194	Sterimol/L: 17.8118

Surface and Volume Properties
Accessible surface: 598.821	Positive charged surface: 292.719	Negative charged surface: 306.102	Volume: 318.875
Hydrophobic surface: 392.229	Hydrophilic surface: 206.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.