MMsINC Database Search


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MMsINC code: MMs01750207

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C15H17N5O2/c1-8-5-6-10(7-9(8)2)16-14-17-11-12(18-14)19(3)15(22)20(4)13(11)21/h5-7H,1-4H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2292 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -3.96422	SlogP: 2.41194	Reactive groups: 0

Topological Properties
Globularity: 0.0241561	Sterimol/B1: 2.62258	Sterimol/B2: 2.94613	Sterimol/B3: 3.56614
Sterimol/B4: 5.9569	Sterimol/L: 16.085

Surface and Volume Properties
Accessible surface: 527.105	Positive charged surface: 375.623	Negative charged surface: 151.482	Volume: 279.125
Hydrophobic surface: 378.328	Hydrophilic surface: 148.777

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.