MMsINC Database Search


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MMsINC code: MMs00325033

Type: Neutral
Formula: C₁₆H₂₁N₅O₃

SMILES:

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

InChI:

InChI=1/C16H21N5O3/c1-6-7-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(24)20(14(12)23)8-9(2)22/h6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7166 kcal/mol

Physical Properties
Molecular Weight: 331.376 g/mol	logS: -2.88565	SlogP: 1.9225	Reactive groups: 1

Topological Properties
Globularity: 0.0371652	Sterimol/B1: 2.62362	Sterimol/B2: 3.5722	Sterimol/B3: 3.98642
Sterimol/B4: 7.0403	Sterimol/L: 16.5343

Surface and Volume Properties
Accessible surface: 582.483	Positive charged surface: 405.142	Negative charged surface: 177.341	Volume: 311.75
Hydrophobic surface: 431.772	Hydrophilic surface: 150.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.