MMsINC Database Search


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MMsINC code: MMs02261883

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O(C)c1cc(Nc2ncnc3N(C)C(=O)N(C)C(=O)c23)ccc1

InChI:

InChI=1/C15H15N5O3/c1-19-13-11(14(21)20(2)15(19)22)12(16-8-17-13)18-9-5-4-6-10(7-9)23-3/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5862 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -2.922	SlogP: 1.8706	Reactive groups: 0

Topological Properties
Globularity: 0.0275371	Sterimol/B1: 2.38803	Sterimol/B2: 2.65581	Sterimol/B3: 2.98574
Sterimol/B4: 6.95347	Sterimol/L: 15.278

Surface and Volume Properties
Accessible surface: 533.101	Positive charged surface: 414.485	Negative charged surface: 118.616	Volume: 279.625
Hydrophobic surface: 395.054	Hydrophilic surface: 138.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.