MMsINC Database Search


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MMsINC code: MMs01924999

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

o1c2c(nc(nc2NCc2cccnc2)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8126 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.15832	SlogP: 3.95792	Reactive groups: 0

Topological Properties
Globularity: 0.0424267	Sterimol/B1: 1.969	Sterimol/B2: 3.42818	Sterimol/B3: 3.80902
Sterimol/B4: 9.37484	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 546.51	Positive charged surface: 366.315	Negative charged surface: 174.109	Volume: 277.125
Hydrophobic surface: 462.881	Hydrophilic surface: 83.629

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.