MMsINC Database Search


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MMsINC code: MMs00805138

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(NCc1cccnc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C17H18N4O3/c22-17(19-12-13-4-3-7-18-11-13)14-5-6-15(16(10-14)21(23)24)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.477 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.31079	SlogP: 2.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0562784	Sterimol/B1: 2.57112	Sterimol/B2: 2.78986	Sterimol/B3: 4.66165
Sterimol/B4: 7.45835	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 572.595	Positive charged surface: 370.756	Negative charged surface: 201.839	Volume: 303.375
Hydrophobic surface: 423.964	Hydrophilic surface: 148.631

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.