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MMsINC code: MMs00880712

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1nc2c(cc1)cccc2)CN

InChI:

InChI=1/C15H18N4O/c16-11-15(20)19-9-7-18(8-10-19)14-6-5-12-3-1-2-4-13(12)17-14/h1-6H,7-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.024 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.11887	SlogP: 0.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0517213	Sterimol/B1: 2.69509	Sterimol/B2: 3.81547	Sterimol/B3: 4.50758
Sterimol/B4: 4.66739	Sterimol/L: 16.478

Surface and Volume Properties
Accessible surface: 508.081	Positive charged surface: 354.174	Negative charged surface: 148.372	Volume: 263.625
Hydrophobic surface: 381.16	Hydrophilic surface: 126.921

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

MMs00880713
CHEMDIV-ZINC02486938