MMsINC Database Search


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MMsINC code: MMs03903471

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

o1c(ccc1CNCc1cccnc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O3/c21-20(22)15-5-3-14(4-6-15)17-8-7-16(23-17)12-19-11-13-2-1-9-18-10-13/h1-10,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8607 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.57212	SlogP: 4.0724	Reactive groups: 0

Topological Properties
Globularity: 0.0570949	Sterimol/B1: 2.5553	Sterimol/B2: 3.11003	Sterimol/B3: 4.24342
Sterimol/B4: 7.06938	Sterimol/L: 18.1103

Surface and Volume Properties
Accessible surface: 572.634	Positive charged surface: 331.884	Negative charged surface: 240.75	Volume: 289.25
Hydrophobic surface: 441.422	Hydrophilic surface: 131.212

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

MMs03903472
PUBCHEM-ZINC06923163