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MMsINC code: MMs01949114

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

o1cccc1CN1C(C)C(C)=C(C1=N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O/c1-11-12(2)22(10-13-6-5-9-23-13)17(19)16(11)18-20-14-7-3-4-8-15(14)21-18/h3-9,12,19H,10H2,1-2H3,(H,20,21)/b19-17-/t12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5615 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.40518	SlogP: 4.07737	Reactive groups: 0

Topological Properties
Globularity: 0.0841048	Sterimol/B1: 2.4095	Sterimol/B2: 3.1506	Sterimol/B3: 4.36966
Sterimol/B4: 7.72906	Sterimol/L: 16.019

Surface and Volume Properties
Accessible surface: 557.648	Positive charged surface: 328.821	Negative charged surface: 228.827	Volume: 302.875
Hydrophobic surface: 460.694	Hydrophilic surface: 96.954

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01949117
IBS-ZINC05452361