MMsINC Database Search


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MMsINC code: MMs00404048

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1N(CCC)C(=O)N(c2nc3n(c12)C(C)=C(N3CCC)C)C

InChI:

InChI=1/C16H23N5O2/c1-6-8-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(23)20(9-7-2)14(12)22/h6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8662 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -3.07592	SlogP: 2.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0344893	Sterimol/B1: 2.5459	Sterimol/B2: 3.11858	Sterimol/B3: 4.01106
Sterimol/B4: 7.02632	Sterimol/L: 16.5872

Surface and Volume Properties
Accessible surface: 574.368	Positive charged surface: 422.267	Negative charged surface: 152.101	Volume: 309
Hydrophobic surface: 439.655	Hydrophilic surface: 134.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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.