MMsINC Database Search


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MMsINC code: MMs03590382

Type: Neutral
Formula: C₁₇H₂₀N₆O₄

SMILES:

O=C(Nc1ccc(cc1[N+](=O)[O-])C)CCC(=O)N\N=C\c1cn(nc1C)C

InChI:

InChI=1/C17H20N6O4/c1-11-4-5-14(15(8-11)23(26)27)19-16(24)6-7-17(25)20-18-9-13-10-22(3)21-12(13)2/h4-5,8-10H,6-7H2,1-3H3,(H,19,24)(H,20,25)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.968 kcal/mol

Physical Properties
Molecular Weight: 372.385 g/mol	logS: -3.43811	SlogP: 2.17334	Reactive groups: 0

Topological Properties
Globularity: 0.00779794	Sterimol/B1: 2.71701	Sterimol/B2: 2.74735	Sterimol/B3: 2.96721
Sterimol/B4: 6.41174	Sterimol/L: 22.6039

Surface and Volume Properties
Accessible surface: 668.009	Positive charged surface: 419.992	Negative charged surface: 248.017	Volume: 341.125
Hydrophobic surface: 451.374	Hydrophilic surface: 216.635

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: 1

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Ions/Tautomers related molecules: no related molecules available.