MMsINC Database Search


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MMsINC code: MMs03460639

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H18N4O/c1-21(2)11-10-18-17(22)12-6-5-9-15-16(12)20-14-8-4-3-7-13(14)19-15/h3-9H,10-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.638 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.54358	SlogP: 2.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0161105	Sterimol/B1: 2.41416	Sterimol/B2: 3.78705	Sterimol/B3: 4.99055
Sterimol/B4: 6.05327	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 558.109	Positive charged surface: 393.833	Negative charged surface: 164.276	Volume: 292.25
Hydrophobic surface: 468.368	Hydrophilic surface: 89.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03460640
PUBCHEM-ZINC05957865