MMsINC Database Search


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MMsINC code: MMs03142439

Type: Neutral
Formula: C₂₁H₂₁N₅O₄

SMILES:

O(CC)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C21H21N5O4/c1-4-30-18-10-8-16(9-11-18)23-20-19(26(28)29)13(2)22-21(25-20)24-17-7-5-6-15(12-17)14(3)27/h5-12H,4H2,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.887 kcal/mol

Physical Properties
Molecular Weight: 407.43 g/mol	logS: -6.23486	SlogP: 4.78172	Reactive groups: 0

Topological Properties
Globularity: 0.0290041	Sterimol/B1: 2.59072	Sterimol/B2: 3.06236	Sterimol/B3: 3.36309
Sterimol/B4: 10.3114	Sterimol/L: 19.0561

Surface and Volume Properties
Accessible surface: 696.833	Positive charged surface: 403.101	Negative charged surface: 293.731	Volume: 375.875
Hydrophobic surface: 502.398	Hydrophilic surface: 194.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.