MMsINC Database Search


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MMsINC code: MMs03304428

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)ccnc3\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H15N3O3/c1-26-15-7-8-16-17-10-11-21-18(20(17)22-19(16)12-15)9-4-13-2-5-14(6-3-13)23(24)25/h2-12,22H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8096 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.50413	SlogP: 4.8033	Reactive groups: 0

Topological Properties
Globularity: 0.0016742	Sterimol/B1: 2.37473	Sterimol/B2: 2.37537	Sterimol/B3: 2.98336
Sterimol/B4: 8.23334	Sterimol/L: 19.6848

Surface and Volume Properties
Accessible surface: 594.275	Positive charged surface: 316.359	Negative charged surface: 266.192	Volume: 319
Hydrophobic surface: 474.442	Hydrophilic surface: 119.833

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.