MMsINC Database Search


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MMsINC code: MMs02370056

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O=C1NC(C([N+](=O)[O-])CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O3/c17-12-6-5-11(16(18)19)13(15-12)9-7-14-10-4-2-1-3-8(9)10/h1-4,7,11,13-14H,5-6H2,(H,15,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5934 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.81415	SlogP: 1.8598	Reactive groups: 1

Topological Properties
Globularity: 0.105876	Sterimol/B1: 2.48754	Sterimol/B2: 2.76644	Sterimol/B3: 4.79927
Sterimol/B4: 5.91149	Sterimol/L: 13.1604

Surface and Volume Properties
Accessible surface: 437.996	Positive charged surface: 230.511	Negative charged surface: 204.187	Volume: 229
Hydrophobic surface: 281.11	Hydrophilic surface: 156.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.