MMsINC Database Search


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MMsINC code: MMs01936785

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C15H16N4O/c1-10-3-2-4-11-12(10)13-14(18-11)15(17-9-16-13)19-5-7-20-8-6-19/h2-4,9,18H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1383 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.39719	SlogP: 2.25612	Reactive groups: 0

Topological Properties
Globularity: 0.0322378	Sterimol/B1: 2.99818	Sterimol/B2: 3.16472	Sterimol/B3: 3.81602
Sterimol/B4: 6.41535	Sterimol/L: 14.2779

Surface and Volume Properties
Accessible surface: 481.468	Positive charged surface: 355.471	Negative charged surface: 120.71	Volume: 257.625
Hydrophobic surface: 388.637	Hydrophilic surface: 92.831

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.