MMsINC Database Search


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MMsINC code: MMs03865549

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1NC=C(Nc2nc(cc(n2)C)C)N1c1ccc(cc1)C

InChI:

InChI=1/C16H17N5O/c1-10-4-6-13(7-5-10)21-14(9-17-16(21)22)20-15-18-11(2)8-12(3)19-15/h4-9H,1-3H3,(H,17,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5428 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.06122	SlogP: 2.84246	Reactive groups: 0

Topological Properties
Globularity: 0.170263	Sterimol/B1: 2.32229	Sterimol/B2: 3.99932	Sterimol/B3: 4.34665
Sterimol/B4: 9.07463	Sterimol/L: 12.786

Surface and Volume Properties
Accessible surface: 545.294	Positive charged surface: 343.892	Negative charged surface: 201.401	Volume: 285.5
Hydrophobic surface: 433.791	Hydrophilic surface: 111.503

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.