MMsINC Database Search


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MMsINC code: MMs00425091

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

OC=1N(NC(C=1C#N)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H15N5O/c1-10-8-11(2)19-16(18-10)21-15(22)13(9-17)14(20-21)12-6-4-3-5-7-12/h3-8,14,20,22H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8939 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -3.44358	SlogP: 2.54802	Reactive groups: 0

Topological Properties
Globularity: 0.0951645	Sterimol/B1: 2.10136	Sterimol/B2: 3.05719	Sterimol/B3: 4.79794
Sterimol/B4: 8.65381	Sterimol/L: 14.6772

Surface and Volume Properties
Accessible surface: 546.299	Positive charged surface: 332.188	Negative charged surface: 214.111	Volume: 282.875
Hydrophobic surface: 408.584	Hydrophilic surface: 137.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.