MMsINC Database Search


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MMsINC code: MMs02507039

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1NN=C(CC1NCc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N4O/c24-19-18(20-11-13-6-2-1-3-7-13)10-17(22-23-19)15-12-21-16-9-5-4-8-14(15)16/h1-9,12,18,20-21H,10-11H2,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.878 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.92455	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.179972	Sterimol/B1: 2.45612	Sterimol/B2: 3.98867	Sterimol/B3: 4.71739
Sterimol/B4: 8.14506	Sterimol/L: 14.7787

Surface and Volume Properties
Accessible surface: 579.378	Positive charged surface: 326.694	Negative charged surface: 246.889	Volume: 311.625
Hydrophobic surface: 435.987	Hydrophilic surface: 143.391

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.