MMsINC Database Search


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MMsINC code: MMs00589360

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2687 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.5626	SlogP: 2.75199	Reactive groups: 0

Topological Properties
Globularity: 0.018833	Sterimol/B1: 2.8266	Sterimol/B2: 3.0146	Sterimol/B3: 3.24138
Sterimol/B4: 5.64596	Sterimol/L: 19.2597

Surface and Volume Properties
Accessible surface: 581.275	Positive charged surface: 319.722	Negative charged surface: 261.553	Volume: 299
Hydrophobic surface: 422.046	Hydrophilic surface: 159.229

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