MMsINC Database Search


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MMsINC code: MMs01931134

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NCc1cccnc1)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C17H18N4O/c1-13-20-15-6-2-3-7-16(15)21(13)10-8-17(22)19-12-14-5-4-9-18-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2906 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.25513	SlogP: 2.97902	Reactive groups: 0

Topological Properties
Globularity: 0.0601953	Sterimol/B1: 2.18749	Sterimol/B2: 3.02258	Sterimol/B3: 4.36854
Sterimol/B4: 8.24809	Sterimol/L: 16.9125

Surface and Volume Properties
Accessible surface: 569.336	Positive charged surface: 372.316	Negative charged surface: 197.02	Volume: 292.25
Hydrophobic surface: 475.167	Hydrophilic surface: 94.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.