MMsINC Database Search


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MMsINC code: MMs00372784

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-14-12-17(15-8-4-2-5-9-15)23-19(20-13-21-23)22(14)18(24)16-10-6-3-7-11-16/h2-11,13-14,17H,12H2,1H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.73 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.78885	SlogP: 3.402	Reactive groups: 0

Topological Properties
Globularity: 0.145491	Sterimol/B1: 2.07922	Sterimol/B2: 2.666	Sterimol/B3: 6.25391
Sterimol/B4: 6.77055	Sterimol/L: 15.6636

Surface and Volume Properties
Accessible surface: 547.458	Positive charged surface: 322.333	Negative charged surface: 225.124	Volume: 308.125
Hydrophobic surface: 435.005	Hydrophilic surface: 112.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.