MMsINC Database Search


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MMsINC code: MMs00757261

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

o1nc(nc1CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C19H19N5O3/c25-24(26)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-18-20-19(21-27-18)15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.839 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -5.716	SlogP: 3.2334	Reactive groups: 0

Topological Properties
Globularity: 0.0500027	Sterimol/B1: 3.08305	Sterimol/B2: 3.40796	Sterimol/B3: 3.7007
Sterimol/B4: 7.31423	Sterimol/L: 19.2146

Surface and Volume Properties
Accessible surface: 628.201	Positive charged surface: 348.239	Negative charged surface: 279.963	Volume: 335
Hydrophobic surface: 481.779	Hydrophilic surface: 146.422

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00757262
CHEMBRIDGE-ZINC03903467