MMsINC Database Search


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MMsINC code: MMs01255712

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(NCc1cccnc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13N3O3/c18-14(16-10-12-2-1-7-15-9-12)8-11-3-5-13(6-4-11)17(19)20/h1-7,9H,8,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6225 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.89247	SlogP: 2.11507	Reactive groups: 0

Topological Properties
Globularity: 0.0371648	Sterimol/B1: 2.68757	Sterimol/B2: 3.17786	Sterimol/B3: 3.20123
Sterimol/B4: 4.7305	Sterimol/L: 17.5466

Surface and Volume Properties
Accessible surface: 510.633	Positive charged surface: 298.718	Negative charged surface: 211.915	Volume: 250
Hydrophobic surface: 364.558	Hydrophilic surface: 146.075

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.