MMsINC Database Search


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MMsINC code: MMs02366838

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)NC(=O)N

InChI:

InChI=1/C17H14N4O2/c18-16(23)21-17-19-13(11-6-2-1-3-7-11)10-14(20-17)12-8-4-5-9-15(12)22/h1-10,22H,(H3,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2467 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -5.46719	SlogP: 3.0068	Reactive groups: 0

Topological Properties
Globularity: 0.00171641	Sterimol/B1: 2.097	Sterimol/B2: 2.18525	Sterimol/B3: 3.10376
Sterimol/B4: 9.83106	Sterimol/L: 14.8996

Surface and Volume Properties
Accessible surface: 536.588	Positive charged surface: 302.669	Negative charged surface: 222.848	Volume: 284.625
Hydrophobic surface: 348.652	Hydrophilic surface: 187.936

Pharmacophoric Properties
Hydrogen bond donors: 3	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.