MMsINC Database Search


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MMsINC code: MMs03787344

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

Oc1ccc(cc1)\C=N\N=C\CNOC(=O)c1cccnc1

InChI:

InChI=1/C15H14N4O3/c20-14-5-3-12(4-6-14)10-18-17-8-9-19-22-15(21)13-2-1-7-16-11-13/h1-8,10-11,19-20H,9H2/b17-8+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.081 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -1.97827	SlogP: 1.5535	Reactive groups: 0

Topological Properties
Globularity: 0.0177583	Sterimol/B1: 2.24306	Sterimol/B2: 3.12814	Sterimol/B3: 4.20656
Sterimol/B4: 4.27453	Sterimol/L: 21.2661

Surface and Volume Properties
Accessible surface: 589.719	Positive charged surface: 398.081	Negative charged surface: 191.637	Volume: 278.5
Hydrophobic surface: 410.252	Hydrophilic surface: 179.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.