MMsINC Database Search


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MMsINC code: MMs02353022

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O1C(C(N=C1c1ccncc1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O4/c19-9-13-14(10-1-3-12(4-2-10)18(20)21)22-15(17-13)11-5-7-16-8-6-11/h1-8,13-14,19H,9H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8707 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -3.10767	SlogP: 1.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0675037	Sterimol/B1: 2.25836	Sterimol/B2: 4.23439	Sterimol/B3: 5.12689
Sterimol/B4: 5.72894	Sterimol/L: 16.1345

Surface and Volume Properties
Accessible surface: 526.118	Positive charged surface: 310.183	Negative charged surface: 215.934	Volume: 265.625
Hydrophobic surface: 356.951	Hydrophilic surface: 169.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.