MMsINC Database Search


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MMsINC code: MMs03153620

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1)-c1nc2n(C=C(N2C)c2cc([N+](=O)[O-])ccc2)c1

InChI:

InChI=1/C19H16N4O3/c1-21-18(14-6-3-7-15(9-14)23(24)25)12-22-11-17(20-19(21)22)13-5-4-8-16(10-13)26-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.052 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -5.90291	SlogP: 3.8723	Reactive groups: 0

Topological Properties
Globularity: 0.018597	Sterimol/B1: 2.17343	Sterimol/B2: 2.50342	Sterimol/B3: 4.16828
Sterimol/B4: 6.09772	Sterimol/L: 19.1815

Surface and Volume Properties
Accessible surface: 595.62	Positive charged surface: 348.267	Negative charged surface: 247.353	Volume: 320.375
Hydrophobic surface: 466.736	Hydrophilic surface: 128.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.