MMsINC Database Search


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MMsINC code: MMs00293079

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2c(n1)c(cc(c2)C)C)C)/N)CC

InChI:

InChI=1/C15H19N5O/c1-5-12(21)18-14(16)20-15-17-10(4)11-7-8(2)6-9(3)13(11)19-15/h6-7H,5H2,1-4H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7291 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -4.52445	SlogP: 2.21826	Reactive groups: 0

Topological Properties
Globularity: 0.0147572	Sterimol/B1: 2.39389	Sterimol/B2: 2.47558	Sterimol/B3: 2.95772
Sterimol/B4: 6.39678	Sterimol/L: 15.4663

Surface and Volume Properties
Accessible surface: 535.087	Positive charged surface: 375.668	Negative charged surface: 155.146	Volume: 277.125
Hydrophobic surface: 370.977	Hydrophilic surface: 164.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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.