MMsINC Database Search


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MMsINC code: MMs01953764

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C)CC

InChI:

InChI=1/C15H16N4O/c1-4-13(20)17-14-11-8-10-7-9(2)5-6-12(10)16-15(11)19(3)18-14/h5-8H,4H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.141 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -4.58361	SlogP: 3.13762	Reactive groups: 0

Topological Properties
Globularity: 0.0113286	Sterimol/B1: 2.37571	Sterimol/B2: 2.51314	Sterimol/B3: 3.25634
Sterimol/B4: 7.09055	Sterimol/L: 16.2362

Surface and Volume Properties
Accessible surface: 526.411	Positive charged surface: 359.75	Negative charged surface: 155.307	Volume: 262.25
Hydrophobic surface: 422.499	Hydrophilic surface: 103.912

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.