MMsINC Database Search


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MMsINC code: MMs00519525

Type: Neutral
Formula: C₁₇H₁₂N₄O₃

SMILES:

O=C1N(c2c([nH]c3c2cccc3)C=C1N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N4O3/c18-13-9-15-16(12-3-1-2-4-14(12)19-15)20(17(13)22)10-5-7-11(8-6-10)21(23)24/h1-9,19H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.472 kcal/mol

Physical Properties
Molecular Weight: 320.308 g/mol	logS: -4.92302	SlogP: 3.054	Reactive groups: 0

Topological Properties
Globularity: 0.0915684	Sterimol/B1: 3.12253	Sterimol/B2: 3.62174	Sterimol/B3: 3.62434
Sterimol/B4: 9.59253	Sterimol/L: 13.2417

Surface and Volume Properties
Accessible surface: 514.477	Positive charged surface: 257.682	Negative charged surface: 252.513	Volume: 281.125
Hydrophobic surface: 320.281	Hydrophilic surface: 194.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.