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MMsINC code: MMs00490820

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1N(CCN)C(c2c1[nH]nc2-c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N4O/c20-11-12-23-18(14-9-5-2-6-10-14)15-16(13-7-3-1-4-8-13)21-22-17(15)19(23)24/h1-10,18H,11-12,20H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5399 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.99082	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.178439	Sterimol/B1: 2.86975	Sterimol/B2: 5.13376	Sterimol/B3: 5.36845
Sterimol/B4: 6.07721	Sterimol/L: 14.5

Surface and Volume Properties
Accessible surface: 548.097	Positive charged surface: 330.958	Negative charged surface: 217.139	Volume: 309.375
Hydrophobic surface: 374.85	Hydrophilic surface: 173.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00490821
CHEMBLOCK-ZINC00054555