MMsINC Database Search


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MMsINC code: MMs02227374

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O(CC)C(=O)Nc1nc(N)c2ncn(c2c1)-c1ccccc1

InChI:

InChI=1/C15H15N5O2/c1-2-22-15(21)19-12-8-11-13(14(16)18-12)17-9-20(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0712 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -3.21383	SlogP: 2.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0293778	Sterimol/B1: 2.88422	Sterimol/B2: 3.02041	Sterimol/B3: 3.42747
Sterimol/B4: 7.78907	Sterimol/L: 16.7171

Surface and Volume Properties
Accessible surface: 543.695	Positive charged surface: 367.253	Negative charged surface: 176.442	Volume: 277.125
Hydrophobic surface: 350.084	Hydrophilic surface: 193.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.