MMsINC Database Search


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MMsINC code: MMs01010160

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1N(CCC)C(c2c1[nH]nc2-c1ccccc1)c1cccnc1

InChI:

InChI=1/C19H18N4O/c1-2-11-23-18(14-9-6-10-20-12-14)15-16(13-7-4-3-5-8-13)21-22-17(15)19(23)24/h3-10,12,18H,2,11H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1564 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.5703	SlogP: 3.5224	Reactive groups: 0

Topological Properties
Globularity: 0.184445	Sterimol/B1: 2.94064	Sterimol/B2: 5.23699	Sterimol/B3: 5.81419
Sterimol/B4: 5.88852	Sterimol/L: 14.9583

Surface and Volume Properties
Accessible surface: 552.143	Positive charged surface: 352.607	Negative charged surface: 199.536	Volume: 311.75
Hydrophobic surface: 407.961	Hydrophilic surface: 144.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.