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MMsINC code: MMs00271458

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNC(C)c1ccccc1)C

InChI:

InChI=1/C16H19N5O2/c1-10(11-7-5-4-6-8-11)17-9-12-18-13-14(19-12)20(2)16(23)21(3)15(13)22/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.8706 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.46175	SlogP: 2.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0913882	Sterimol/B1: 2.21412	Sterimol/B2: 3.47292	Sterimol/B3: 4.84889
Sterimol/B4: 6.61903	Sterimol/L: 16.5777

Surface and Volume Properties
Accessible surface: 578.743	Positive charged surface: 403.841	Negative charged surface: 174.902	Volume: 298.25
Hydrophobic surface: 420.22	Hydrophilic surface: 158.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00271459
ASINEX-ZINC02442815