MMsINC Database Search


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MMsINC code: MMs01633200

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc([N+](=O)[O-])c(N)cc1

InChI:

InChI=1/C17H18N4O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.759 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.80672	SlogP: 2.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0780821	Sterimol/B1: 3.10162	Sterimol/B2: 3.10775	Sterimol/B3: 5.2365
Sterimol/B4: 6.33838	Sterimol/L: 16.2

Surface and Volume Properties
Accessible surface: 549.396	Positive charged surface: 317.402	Negative charged surface: 231.994	Volume: 298.375
Hydrophobic surface: 378.122	Hydrophilic surface: 171.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.