MMsINC Database Search


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MMsINC code: MMs02662458

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O3/c1-9-7-10(2)15-13(8-9)16-14(18)11-5-3-4-6-12(11)17(19)20/h3-8H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8663 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.98553	SlogP: 2.85894	Reactive groups: 0

Topological Properties
Globularity: 0.0634149	Sterimol/B1: 2.48551	Sterimol/B2: 3.01609	Sterimol/B3: 4.12179
Sterimol/B4: 6.77469	Sterimol/L: 14.6809

Surface and Volume Properties
Accessible surface: 496.176	Positive charged surface: 267.353	Negative charged surface: 228.824	Volume: 248.125
Hydrophobic surface: 387.574	Hydrophilic surface: 108.602

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.