MMsINC Database Search


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MMsINC code: MMs00588141

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C(=O)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1)CC

InChI:

InChI=1/C16H19N5O2/c1-4-23-14(22)12-5-7-13(8-6-12)20-15(17)21-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3418 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -4.29313	SlogP: 2.72891	Reactive groups: 0

Topological Properties
Globularity: 0.0195804	Sterimol/B1: 2.5344	Sterimol/B2: 3.97293	Sterimol/B3: 4.08204
Sterimol/B4: 4.90505	Sterimol/L: 20.2829

Surface and Volume Properties
Accessible surface: 608.347	Positive charged surface: 415.218	Negative charged surface: 193.129	Volume: 303.375
Hydrophobic surface: 445.947	Hydrophilic surface: 162.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.