MMsINC Database Search


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MMsINC code: MMs01740972

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C17H14N4O/c1-11-4-5-14-13(7-11)15-16(20-14)17(22)21(10-19-15)9-12-3-2-6-18-8-12/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4203 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.40824	SlogP: 3.45352	Reactive groups: 0

Topological Properties
Globularity: 0.0757573	Sterimol/B1: 2.46998	Sterimol/B2: 3.89931	Sterimol/B3: 4.19512
Sterimol/B4: 5.75027	Sterimol/L: 15.4945

Surface and Volume Properties
Accessible surface: 517.306	Positive charged surface: 332.22	Negative charged surface: 179.458	Volume: 275.75
Hydrophobic surface: 399.847	Hydrophilic surface: 117.459

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.