MMsINC Database Search


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MMsINC code: MMs02142307

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1nn(c2c1c(N(C)C)ccc2)C)c1ccccc1

InChI:

InChI=1/C17H18N4O/c1-20(2)13-10-7-11-14-15(13)16(19-21(14)3)18-17(22)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.336 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.77027	SlogP: 3.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0418973	Sterimol/B1: 2.23818	Sterimol/B2: 3.57167	Sterimol/B3: 3.57806
Sterimol/B4: 8.83972	Sterimol/L: 15.179

Surface and Volume Properties
Accessible surface: 545.428	Positive charged surface: 369.389	Negative charged surface: 172.103	Volume: 293.625
Hydrophobic surface: 491.589	Hydrophilic surface: 53.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.