MMsINC Database Search


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MMsINC code: MMs00609775

Type: Neutral
Formula: C₁₆H₂₁N₇O

SMILES:

O(C)c1ccc(cc1)CN(C#N)c1nc(nc(n1)N(C)C)N(C)C

InChI:

InChI=1/C16H21N7O/c1-21(2)14-18-15(22(3)4)20-16(19-14)23(11-17)10-12-6-8-13(24-5)9-7-12/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.6757 kcal/mol

Physical Properties
Molecular Weight: 327.392 g/mol	logS: -4.28926	SlogP: 1.76628	Reactive groups: 0

Topological Properties
Globularity: 0.167425	Sterimol/B1: 2.43682	Sterimol/B2: 4.15082	Sterimol/B3: 4.55685
Sterimol/B4: 9.65208	Sterimol/L: 14.9798

Surface and Volume Properties
Accessible surface: 591.77	Positive charged surface: 480.179	Negative charged surface: 111.591	Volume: 326.25
Hydrophobic surface: 476.681	Hydrophilic surface: 115.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.