MMsINC Database Search


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MMsINC code: MMs01864136

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O1CCN(CC1)c1ncnc2c1n(c1c2cc(cc1)C)C

InChI:

InChI=1/C16H18N4O/c1-11-3-4-13-12(9-11)14-15(19(13)2)16(18-10-17-14)20-5-7-21-8-6-20/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8442 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.2912	SlogP: 2.62572	Reactive groups: 0

Topological Properties
Globularity: 0.0647987	Sterimol/B1: 3.57409	Sterimol/B2: 3.58252	Sterimol/B3: 4.56835
Sterimol/B4: 5.43736	Sterimol/L: 15.0192

Surface and Volume Properties
Accessible surface: 500.804	Positive charged surface: 381.478	Negative charged surface: 114.157	Volume: 277.125
Hydrophobic surface: 416.556	Hydrophilic surface: 84.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.