MMsINC Database Search


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MMsINC code: MMs01295608

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncc(nc12)NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6769 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -1.54944	SlogP: 1.9969	Reactive groups: 0

Topological Properties
Globularity: 0.0422203	Sterimol/B1: 2.10844	Sterimol/B2: 3.61599	Sterimol/B3: 3.62039
Sterimol/B4: 7.18272	Sterimol/L: 16.5529

Surface and Volume Properties
Accessible surface: 529.8	Positive charged surface: 374.962	Negative charged surface: 154.838	Volume: 274.375
Hydrophobic surface: 387.859	Hydrophilic surface: 141.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.