MMsINC Database Search


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MMsINC code: MMs02098979

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(Nc1nc(ncc1)-c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N4O/c1-12-4-6-13(7-5-12)17(22)21-15-8-10-19-16(20-15)14-3-2-9-18-11-14/h2-11H,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2355 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.47043	SlogP: 3.09932	Reactive groups: 0

Topological Properties
Globularity: 0.00267225	Sterimol/B1: 2.23846	Sterimol/B2: 2.52263	Sterimol/B3: 4.1029
Sterimol/B4: 6.36413	Sterimol/L: 17.3654

Surface and Volume Properties
Accessible surface: 538.171	Positive charged surface: 346.872	Negative charged surface: 186.438	Volume: 279.75
Hydrophobic surface: 459.531	Hydrophilic surface: 78.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.