MMsINC Database Search


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MMsINC code: MMs00459368

Type: Neutral
Formula: C₁₈H₁₅N₅O₃

SMILES:

O=C1N(c2c(-c3nn(Nc4ccc([N+](=O)[O-])cc4)c(c13)C)cccc2)C

InChI:

InChI=1/C18H15N5O3/c1-11-16-17(14-5-3-4-6-15(14)21(2)18(16)24)20-22(11)19-12-7-9-13(10-8-12)23(25)26/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3879 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -4.95338	SlogP: 3.23192	Reactive groups: 0

Topological Properties
Globularity: 0.0174588	Sterimol/B1: 1.969	Sterimol/B2: 2.6001	Sterimol/B3: 2.82544
Sterimol/B4: 9.60556	Sterimol/L: 16.3759

Surface and Volume Properties
Accessible surface: 566.186	Positive charged surface: 303.262	Negative charged surface: 262.924	Volume: 312.375
Hydrophobic surface: 419.525	Hydrophilic surface: 146.661

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