MMsINC Database Search


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MMsINC code: MMs01833342

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NCC(C)C)C)C)C

InChI:

InChI=1/C16H21N5/c1-9(2)8-17-13-7-12(5)19-16-14-10(3)6-11(4)18-15(14)20-21(13)16/h6-7,9,17H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9006 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.37596	SlogP: 3.19814	Reactive groups: 0

Topological Properties
Globularity: 0.026698	Sterimol/B1: 2.97127	Sterimol/B2: 3.17146	Sterimol/B3: 4.21127
Sterimol/B4: 7.19276	Sterimol/L: 15.8117

Surface and Volume Properties
Accessible surface: 562.58	Positive charged surface: 373.097	Negative charged surface: 184.196	Volume: 292.125
Hydrophobic surface: 452.638	Hydrophilic surface: 109.942

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.