MMsINC Database Search


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MMsINC code: MMs01371826

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N4O/c24-19(17-9-8-15-5-1-2-6-16(15)21-17)23-13-11-22(12-14-23)18-7-3-4-10-20-18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.673 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.09019	SlogP: 2.5922	Reactive groups: 0

Topological Properties
Globularity: 0.057498	Sterimol/B1: 2.86929	Sterimol/B2: 3.3564	Sterimol/B3: 3.47218
Sterimol/B4: 7.0398	Sterimol/L: 16.7128

Surface and Volume Properties
Accessible surface: 561.091	Positive charged surface: 369.92	Negative charged surface: 186.177	Volume: 307.625
Hydrophobic surface: 491.052	Hydrophilic surface: 70.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.