MMsINC Database Search


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MMsINC code: MMs00761945

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

o1nc2c(n1)c(N(CC)CC)cc(Nc1cc(C)c(cc1)C)c2[N+](=O)[O-]

InChI:

InChI=1/C18H21N5O3/c1-5-22(6-2)15-10-14(19-13-8-7-11(3)12(4)9-13)18(23(24)25)17-16(15)20-26-21-17/h7-10,19H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.574 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -5.77975	SlogP: 4.33764	Reactive groups: 0

Topological Properties
Globularity: 0.194049	Sterimol/B1: 2.48336	Sterimol/B2: 4.37687	Sterimol/B3: 6.32016
Sterimol/B4: 8.04716	Sterimol/L: 14.2516

Surface and Volume Properties
Accessible surface: 583.849	Positive charged surface: 321.736	Negative charged surface: 262.113	Volume: 328.875
Hydrophobic surface: 361.096	Hydrophilic surface: 222.753

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: no related molecules available.