MMsINC Database Search


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MMsINC code: MMs01883492

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

o1c2c(nc(nc2Nc2ccncc2)CC)c2c1cccc2

InChI:

InChI=1/C17H14N4O/c1-2-14-20-15-12-5-3-4-6-13(12)22-16(15)17(21-14)19-11-7-9-18-10-8-11/h3-10H,2H2,1H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1898 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.41605	SlogP: 4.07697	Reactive groups: 0

Topological Properties
Globularity: 0.0441045	Sterimol/B1: 2.06099	Sterimol/B2: 2.46692	Sterimol/B3: 4.14901
Sterimol/B4: 8.33974	Sterimol/L: 15.1848

Surface and Volume Properties
Accessible surface: 535.71	Positive charged surface: 359.731	Negative charged surface: 169.468	Volume: 278.125
Hydrophobic surface: 437.245	Hydrophilic surface: 98.465

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.