MMsINC Database Search


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MMsINC code: MMs01951091

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1523 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -4.70905	SlogP: 3.13762	Reactive groups: 0

Topological Properties
Globularity: 0.0256355	Sterimol/B1: 2.05868	Sterimol/B2: 2.56511	Sterimol/B3: 3.42275
Sterimol/B4: 8.57532	Sterimol/L: 15.6406

Surface and Volume Properties
Accessible surface: 516.858	Positive charged surface: 333.251	Negative charged surface: 173.43	Volume: 261.875
Hydrophobic surface: 412.242	Hydrophilic surface: 104.616

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.