MMsINC Database Search


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MMsINC code: MMs03818773

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

Oc1ccc(cc1C(=O)N)C(NNC(=O)c1ccncc1)=C

InChI:

InChI=1/C15H14N4O3/c1-9(11-2-3-13(20)12(8-11)14(16)21)18-19-15(22)10-4-6-17-7-5-10/h2-8,18,20H,1H2,(H2,16,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6938 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.19001	SlogP: 0.7914	Reactive groups: 1

Topological Properties
Globularity: 0.00101337	Sterimol/B1: 2.14649	Sterimol/B2: 2.1911	Sterimol/B3: 2.59765
Sterimol/B4: 6.36101	Sterimol/L: 17.3771

Surface and Volume Properties
Accessible surface: 528.235	Positive charged surface: 313.01	Negative charged surface: 215.224	Volume: 270.625
Hydrophobic surface: 284.528	Hydrophilic surface: 243.707

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.