MMsINC Database Search


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MMsINC code: MMs02280677

Type: Neutral
Formula: C₁₅H₁₇N₅O₄

SMILES:

O=C1NC(=NC(C)=C1CCCNC(=O)c1ccc([N+](=O)[O-])cc1)N

InChI:

InChI=1/C15H17N5O4/c1-9-12(14(22)19-15(16)18-9)3-2-8-17-13(21)10-4-6-11(7-5-10)20(23)24/h4-7H,2-3,8H2,1H3,(H,17,21)(H3,16,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4912 kcal/mol

Physical Properties
Molecular Weight: 331.332 g/mol	logS: -3.74395	SlogP: 0.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0545901	Sterimol/B1: 2.41827	Sterimol/B2: 3.0314	Sterimol/B3: 5.88773
Sterimol/B4: 6.26702	Sterimol/L: 18.9924

Surface and Volume Properties
Accessible surface: 571.141	Positive charged surface: 323.778	Negative charged surface: 247.363	Volume: 293
Hydrophobic surface: 291.931	Hydrophilic surface: 279.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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.