MMsINC Database Search


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MMsINC code: MMs00292419

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1NC1CCCC1

InChI:

InChI=1/C17H18N4O/c22-14-7-5-12(6-8-14)16-17(19-13-3-1-2-4-13)21-10-9-18-11-15(21)20-16/h5-11,13,19,22H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.665 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.10084	SlogP: 3.4709	Reactive groups: 0

Topological Properties
Globularity: 0.0622636	Sterimol/B1: 2.69585	Sterimol/B2: 3.96662	Sterimol/B3: 5.61699
Sterimol/B4: 5.9315	Sterimol/L: 14.0256

Surface and Volume Properties
Accessible surface: 525.739	Positive charged surface: 362.54	Negative charged surface: 163.199	Volume: 283.75
Hydrophobic surface: 413.828	Hydrophilic surface: 111.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.