MMsINC Database Search


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MMsINC code: MMs00306190

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(CC)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(n2)N(C)c2ccccc2)cc1

InChI:

InChI=1/C20H21N5O3/c1-4-28-17-12-10-15(11-13-17)22-20-21-14(2)18(25(26)27)19(23-20)24(3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6165 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -6.05354	SlogP: 4.60342	Reactive groups: 0

Topological Properties
Globularity: 0.0693014	Sterimol/B1: 3.80287	Sterimol/B2: 4.97119	Sterimol/B3: 5.03879
Sterimol/B4: 5.16727	Sterimol/L: 19.301

Surface and Volume Properties
Accessible surface: 655.788	Positive charged surface: 402.524	Negative charged surface: 253.264	Volume: 358.75
Hydrophobic surface: 523.971	Hydrophilic surface: 131.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.