MMsINC Database Search


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MMsINC code: MMs02193248

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

O=C(N1CCN(CC1)c1ccccc1)Cn1ncc2cc([N+](=O)[O-])ccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.734 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -4.28901	SlogP: 2.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0676872	Sterimol/B1: 3.25425	Sterimol/B2: 3.95233	Sterimol/B3: 4.32232
Sterimol/B4: 6.2331	Sterimol/L: 18.4824

Surface and Volume Properties
Accessible surface: 610.833	Positive charged surface: 352.956	Negative charged surface: 251.762	Volume: 333.875
Hydrophobic surface: 477.361	Hydrophilic surface: 133.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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.