MMsINC Database Search


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MMsINC code: MMs00180345

Type: Neutral
Formula: C₁₉H₁₈N₄O₅

SMILES:

O1c2cc(CNc3ncc(n3C)-c3ccc(OC)cc3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C19H18N4O5/c1-22-16(12-3-5-14(26-2)6-4-12)10-21-19(22)20-9-13-7-17-18(28-11-27-17)8-15(13)23(24)25/h3-8,10H,9,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.334 kcal/mol

Physical Properties
Molecular Weight: 382.376 g/mol	logS: -5.2401	SlogP: 3.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0544682	Sterimol/B1: 2.66252	Sterimol/B2: 3.65533	Sterimol/B3: 5.50669
Sterimol/B4: 5.98142	Sterimol/L: 20.4001

Surface and Volume Properties
Accessible surface: 623.3	Positive charged surface: 415.885	Negative charged surface: 207.415	Volume: 340
Hydrophobic surface: 460.547	Hydrophilic surface: 162.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.