MMsINC Database Search


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MMsINC code: MMs00566687

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C17H14N4O/c1-10-4-6-11(7-5-10)15-13-14(12-3-2-8-18-9-12)19-17(22)16(13)21-20-15/h2-9,14H,1H3,(H,19,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1561 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.62123	SlogP: 2.70842	Reactive groups: 0

Topological Properties
Globularity: 0.0784664	Sterimol/B1: 3.34394	Sterimol/B2: 3.37715	Sterimol/B3: 5.55245
Sterimol/B4: 5.60078	Sterimol/L: 13.6926

Surface and Volume Properties
Accessible surface: 495.235	Positive charged surface: 304.983	Negative charged surface: 190.252	Volume: 273.375
Hydrophobic surface: 332.787	Hydrophilic surface: 162.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.