MMsINC Database Search


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MMsINC code: MMs00076145

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

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

InChI:

InChI=1/C15H19N5O/c1-4-21-13-7-5-12(6-8-13)19-14(16)20-15-17-10(2)9-11(3)18-15/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4646 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -3.96178	SlogP: 2.95091	Reactive groups: 0

Topological Properties
Globularity: 0.0214427	Sterimol/B1: 2.93328	Sterimol/B2: 3.1804	Sterimol/B3: 3.58591
Sterimol/B4: 6.18559	Sterimol/L: 18.2484

Surface and Volume Properties
Accessible surface: 572.961	Positive charged surface: 395.694	Negative charged surface: 177.267	Volume: 282
Hydrophobic surface: 438.981	Hydrophilic surface: 133.98

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.