MMsINC Database Search


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MMsINC code: MMs02113268

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O=C(Nc1nc2-c3c(CCc2cn1)cccc3)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H14N4O3/c24-18(13-5-3-6-15(10-13)23(25)26)22-19-20-11-14-9-8-12-4-1-2-7-16(12)17(14)21-19/h1-7,10-11H,8-9H2,(H,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0569 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -6.57723	SlogP: 3.40264	Reactive groups: 0

Topological Properties
Globularity: 0.00731158	Sterimol/B1: 2.83344	Sterimol/B2: 3.07396	Sterimol/B3: 3.16906
Sterimol/B4: 7.02381	Sterimol/L: 18.5452

Surface and Volume Properties
Accessible surface: 578.024	Positive charged surface: 308.567	Negative charged surface: 264.735	Volume: 310.125
Hydrophobic surface: 421.31	Hydrophilic surface: 156.714

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.