MMsINC Database Search


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MMsINC code: MMs00624216

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(NCc1ncccc1)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O3/c1-10-5-4-7-12(13(10)17(19)20)14(18)16-9-11-6-2-3-8-15-11/h2-8H,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0243 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.14439	SlogP: 2.49462	Reactive groups: 0

Topological Properties
Globularity: 0.0504586	Sterimol/B1: 3.43843	Sterimol/B2: 3.75565	Sterimol/B3: 4.29606
Sterimol/B4: 4.89899	Sterimol/L: 15.4719

Surface and Volume Properties
Accessible surface: 499.427	Positive charged surface: 272.239	Negative charged surface: 227.188	Volume: 249.875
Hydrophobic surface: 383.29	Hydrophilic surface: 116.137

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.