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MMsINC code: MMs00978629

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CN(C(C)c2ccccc2)C(N)=C1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18N4O/c1-12(13-7-3-2-4-8-13)23-11-16(24)17(18(23)20)19-21-14-9-5-6-10-15(14)22-19/h2-10,12H,11,20H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9427 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.41143	SlogP: 2.9316	Reactive groups: 1

Topological Properties
Globularity: 0.0821911	Sterimol/B1: 2.72763	Sterimol/B2: 2.99227	Sterimol/B3: 5.29724
Sterimol/B4: 6.84375	Sterimol/L: 15.4603

Surface and Volume Properties
Accessible surface: 561.991	Positive charged surface: 344.79	Negative charged surface: 217.201	Volume: 310.5
Hydrophobic surface: 430.674	Hydrophilic surface: 131.317

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: no related molecules available.