MMsINC Database Search


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MMsINC code: MMs03018161

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

OC(CNc1c2c(ncc1)c(ccc2[N+](=O)[O-])C)CO

InChI:

InChI=1/C13H15N3O4/c1-8-2-3-11(16(19)20)12-10(4-5-14-13(8)12)15-6-9(18)7-17/h2-5,9,17-18H,6-7H2,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.617 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.3155	SlogP: 1.21652	Reactive groups: 0

Topological Properties
Globularity: 0.0360674	Sterimol/B1: 2.78259	Sterimol/B2: 3.45301	Sterimol/B3: 4.48409
Sterimol/B4: 5.56825	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 486.2	Positive charged surface: 308.087	Negative charged surface: 172.111	Volume: 248
Hydrophobic surface: 316.813	Hydrophilic surface: 169.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.