MMsINC Database Search


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MMsINC code: MMs01811090

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O=C1NC(=O)N=C2N(c3c(cc([N+](=O)[O-])cc3)C=C12)c1ccc(cc1C)C

InChI:

InChI=1/C19H14N4O4/c1-10-3-5-15(11(2)7-10)22-16-6-4-13(23(26)27)8-12(16)9-14-17(22)20-19(25)21-18(14)24/h3-9H,1-2H3,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4904 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -6.22672	SlogP: 3.39504	Reactive groups: 0

Topological Properties
Globularity: 0.134956	Sterimol/B1: 3.57758	Sterimol/B2: 4.8347	Sterimol/B3: 5.36381
Sterimol/B4: 7.86225	Sterimol/L: 14.576

Surface and Volume Properties
Accessible surface: 567.473	Positive charged surface: 275.057	Negative charged surface: 292.415	Volume: 316.25
Hydrophobic surface: 347.775	Hydrophilic surface: 219.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.