MMsINC Database Search


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MMsINC code: MMs01869464

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

o1c2c(nc(nc2NCc2ncccc2)C)c2c1cccc2

InChI:

InChI=1/C17H14N4O/c1-11-20-15-13-7-2-3-8-14(13)22-16(15)17(21-11)19-10-12-6-4-5-9-18-12/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)=58.8171 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.31124	SlogP: 3.95792	Reactive groups: 0

Topological Properties
Globularity: 0.0416005	Sterimol/B1: 1.969	Sterimol/B2: 3.55894	Sterimol/B3: 3.69818
Sterimol/B4: 9.40648	Sterimol/L: 16.2752

Surface and Volume Properties
Accessible surface: 548.971	Positive charged surface: 357.098	Negative charged surface: 185.786	Volume: 277.625
Hydrophobic surface: 468.134	Hydrophilic surface: 80.837

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.