MMsINC Database Search


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MMsINC code: MMs03699425

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C1Nc2c(nc(NCCO)cc2C)N(c2ncccc12)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1212 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -1.95974	SlogP: 1.91292	Reactive groups: 0

Topological Properties
Globularity: 0.189817	Sterimol/B1: 2.3012	Sterimol/B2: 3.00242	Sterimol/B3: 6.7291
Sterimol/B4: 7.35563	Sterimol/L: 14.6381

Surface and Volume Properties
Accessible surface: 557.393	Positive charged surface: 398.554	Negative charged surface: 158.839	Volume: 295.25
Hydrophobic surface: 376.191	Hydrophilic surface: 181.202

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.